RMG Output

Species (392)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 31.23 6.92 6.97 7.22 7.72
Thermo library: primaryThermoLibrary
 H2(8) H2(8) [H][H] 2.02
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(11) CH4(11) C 16.04
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.95 13.80 8.92 12.28 17.29 19.91
Thermo library: surfaceThermoPt111
 CH3X(12) CH3X(12) C[Pt] 15.03
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.92 51.07 8.89 10.61 12.88 13.82
Thermo library: thermo_DFT_CCSDTF12_BAC
 CO2(15) CO2(15) O=C=O 44.01
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.45 28.54 10.13 12.60 15.33 16.44
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW)
 CO2X(16) CO2X(16) O=C=O.[Pt] 44.01
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.31 47.20 6.95 7.13 7.86 8.35
Thermo library: primaryThermoLibrary
 CO(17) CO(17) [C-]#[O+] 28.01
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.26 9.22 8.78 9.81 11.01 11.44
Thermo library: surfaceThermoPt111
 OCX(18) OCX(18) O=C=[Pt] 28.01
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.82 1.61 3.35 4.79 5.63 5.80
Thermo library: surfaceThermoPt111
 CX(19) CX(19) C~[Pt] 12.01
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.16 4.74 6.81 10.04 13.60 15.32
Thermo library: surfaceThermoPt111
 CH2X(20) CH2X(20) C=[Pt] 14.03
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.07 2.39 5.05 7.62 9.74 10.63
Thermo library: surfaceThermoPt111
 CHX(21) CHX(21) C#[Pt] 13.02
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(27) O(27) [O] 16.00
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.13 55.40 7.65 6.91 7.50 7.62
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CdCdJ2_triplet)
 CO(28) CO(28) [C]=O 28.01
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 COOH(31) COOH(31) O=[C]O 45.02
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.79 14.47 13.80 17.48 20.83 21.80
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C) from
Ni111
 COOH_X(32) COOH_X(32) O=C(O)[Pt] 45.02
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.96 36.63 4.97 4.97 4.97 4.97
Thermo library: GRI-Mech3.0-N
 N(33) N(33) [N] 14.01
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.75 43.26 6.95 6.97 7.39 7.89
Thermo library: primaryThermoLibrary
 NH(36) NH(36) [NH] 15.01
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.72 48.09 8.42 9.76 11.85 13.01
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCN(38) HCN(38) C#N 27.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.68 21.55 8.71 10.65 13.03 14.19
Thermo library: surfaceThermoPt111
 HCN_X(39) HCN_X(39) C#N.[Pt] 27.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.48 48.37 6.95 7.15 7.90 8.38
Thermo library: thermo_DFT_CCSDTF12_BAC
 CN(40) CN(40) [C]#N 26.02
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.02 13.48 9.41 9.99 10.99 11.43
Thermo library: surfaceThermoPt111
 CN_X(41) CN_X(41) [Pt]C#N 26.02
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.30 52.23 8.51 10.35 14.70 16.90
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2O(42) CH2O(42) C=O 30.03
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.79 32.77 10.38 12.44 16.78 18.95
Thermo library: surfaceThermoPt111
 CH2O_X(43) CH2O_X(43) C=O.[Pt] 30.03
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(44) HCO(44) [CH]=O 29.02
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.63 16.80 9.65 11.92 14.92 16.21
Thermo library: surfaceThermoPt111
 HCO_X(45) HCO_X(45) O=C[Pt] 29.02
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.34 35.58 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 C(46) C(46) [C] 12.01
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.41 19.25 7.84 11.64 14.76 16.10
Gas phase thermo for NNOJJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 N2O_X(47) N2O_X(47) O=NN=[Pt] 44.01
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.74 57.22 13.20 15.39 18.13 19.28
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2N2(48) C2N2(48) N#CC#N 52.04
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.80 34.30 13.22 16.49 20.02 21.36
Gas phase thermo for NCCN from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CRN)*)
 C2N2_X(49) C2N2_X(49) N#CC#N.[Pt] 52.04
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.21 30.06 10.44 12.84 15.51 16.52
Gas phase thermo for N2O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW)
 N2O_X(52) N2O_X(52) [N-]=[N+]=O.[Pt] 44.01
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.89 0.41 6.24 8.86 11.09 12.19
Gas phase thermo for N2(T) from Thermo library: primaryNS. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 N2_X(53) N2_X(53) [N-]=[N+]=[Pt] 28.01
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.08 9.20 10.77 14.11 16.88 17.97
Gas phase thermo for N2O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 N2OXX(55) N2OXX(55) [Pt]O[N+](=[N-])[Pt] 44.01
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.64 10.06 11.32 14.70 17.09 18.03
Gas phase thermo for N2O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 N2OXX(56) N2OXX(56) [Pt][N-][N+](=O)[Pt] 44.01
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.05 70.07 14.78 15.67 17.27 18.23
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(N3d-NO) + group(N3d-N3dH) + radical(ROOJ) + radical(N3dJ_N3d)
 N2O2(58) N2O2(58) [O]ON=[N] 60.01
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.90 79.47 17.15 19.75 21.92 23.19
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsOs) +
group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) + radical(ROOJ) +
radical(N3dJ_N3d)
 N2O3(60) N2O3(60) [O]OON=[N] 76.01
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.64 36.87 9.79 11.47 11.83 10.86
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-HN5dc) +
group(O2s-OsH) + missing(N5dc-N1dcO2sO2s) + missing(N1dc-N5dc) +
radical(O2sJ-N5sdtc) + radical(ROOJ)
 N2O3(61) N2O3(61) [O]O[N+](=[N-])[O] 76.01
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.83 71.07 17.09 20.03 22.99 23.92
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(O2s-HN3d) + group(N3d-NO) + group(N3d-NO) + radical(ROOJ) +
radical(O2sJ-N)
 N2O3(62) N2O3(62) [O]ON=N[O] 76.01
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.27 55.14 8.51 9.60 11.41 12.34
Thermo library: thermo_DFT_CCSDTF12_BAC
 NOHJJ(64) NOHJJ(64) [N]O 31.01
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.84 38.82 8.27 11.29 14.35 15.34
Thermo group additivity estimation: group(O2s-HN5dc) + missing(O0sc-N5dc) +
missing(N5dc-N3dO0scO2s) + group(N3d-HN)
 H2N2O2(66) H2N2O2(66) [O-][N+](=N)O 62.03
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.10 61.40 10.42 12.29 15.16 16.67
Thermo library: primaryNS
 NNOH(67) NNOH(67) ON=[N] 45.02
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.16 59.89 9.92 12.52 16.33 17.91
Thermo library: primaryThermoLibrary
 ONHN(68) ONHN(68) [O-][NH+]=[N] 45.02
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.96 57.95 9.93 12.83 17.27 18.96
Thermo library: NitrogenCurran
 HNNO(69) HNNO(69) [NH]N=O 45.02
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW)
 O2(S)(72) O2(S)(72) O=O.[Pt] 32.00
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.95 20.53 12.03 14.89 18.76 20.72
Thermo library: surfaceThermoPt111
 H2NOX(73) H2NOX(73) NO[Pt] 32.02
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.54 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(S)(74) O2(S)(74) O=O 32.00
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.71 4.60 4.97 4.97 4.97 4.97
Gas phase thermo for O(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 O(T)XX(75) O(T)XX(75) [Pt]O[Pt] 16.00
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.72 22.19 14.10 17.18 20.36 21.84
Gas phase thermo for [O]ON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) +
radical(ROOJ) + radical(N3dJ_N3d). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 N2O2X2(76) N2O2X2(76) [Pt]OON=N[Pt] 60.01
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.78 2.98 10.92 13.64 14.49 13.75
Gas phase thermo for [O]O[N+](=[N-])[O] from Thermo group additivity estimation:
group(O2s-OsN5dc) + group(O2s-HN5dc) + group(O2s-OsH) + missing(N5dc-N1dcO2sO2s)
+ missing(N1dc-N5dc) + radical(O2sJ-N5sdtc) + radical(ROOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 N2O3X2(77) N2O3X2(77) [Pt]OO[N+](=[N-])O[Pt] 76.01
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.57 31.59 16.41 21.34 24.90 26.86
Gas phase thermo for [O]OON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsOs) + group(O2s-OsH) + group(N3d-NO) +
group(N3d-N3dH) + radical(ROOJ) + radical(N3dJ_N3d). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N-*R2)
 N2O3X2(78) N2O3X2(78) [Pt]OOO[N+](=[N-])[Pt] 76.01
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.50 23.19 16.35 21.60 25.99 27.58
Gas phase thermo for [O]ON=N[O] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(O2s-HN3d) + group(N3d-NO) +
group(N3d-NO) + radical(ROOJ) + radical(O2sJ-N). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(N-*R2)
 N2O3X2(79) N2O3X2(79) [Pt]OON=[N+]([Pt])[O-] 76.01
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.31 -11.01 9.04 13.06 14.80 14.53
Gas phase thermo for [O]O[N+](=[N-])[O] from Thermo group additivity estimation:
group(O2s-OsN5dc) + group(O2s-HN5dc) + group(O2s-OsH) + missing(N5dc-N1dcO2sO2s)
+ missing(N1dc-N5dc) + radical(O2sJ-N5sdtc) + radical(ROOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 N2O3X2(80) N2O3X2(80) [Pt]OO[N+](=N[Pt])[O-] 76.01
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.58 30.23 10.00 11.40 12.81 14.46
Gas phase thermo for [O]O[O] from Thermo group additivity estimation:
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ) +
radical(ROOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 O3X2(81) O3X2(81) [Pt]OOO[Pt] 48.00
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.54 23.25 11.22 16.13 23.57 27.47
Thermo library: surfaceThermoPt111
 H4N2X(82) H4N2X(82) NN.[Pt] 32.05
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.35 56.84 11.57 15.42 21.71 25.17
Thermo library: thermo_DFT_CCSDTF12_BAC
 NH2NH2(83) NH2NH2(83) NN 32.05
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.94 10.18 9.67 12.08 14.89 16.12
Thermo library: surfaceThermoPt111
 HN2X(84) HN2X(84) [Pt]N=N 29.02
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.30 26.00 11.05 14.65 18.92 20.80
Gas phase thermo for ONHN from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 HN2OX(85) HN2OX(85) [N-]=[NH+]O[Pt] 45.02
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.77 13.52 9.67 13.88 18.14 20.34
Gas phase thermo for NNOH from Thermo library: primaryNS. Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 NNOHX(86) NNOHX(86) [N-]=[N+]([Pt])O 45.02
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.63 10.07 9.19 14.38 20.20 22.62
Gas phase thermo for HNNO from Thermo library: NitrogenCurran. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 HN2OX(87) HN2OX(87) [O-][N+](=N)[Pt] 45.02
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.83 12.01 9.17 14.06 19.24 21.58
Gas phase thermo for ONHN from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 HN2OX(88) HN2OX(88) [O-][NH+]=N[Pt] 45.02
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.40 23.39 7.88 7.92 8.08 8.47
Thermo library: surfaceThermoPt111
 H2_ads(89) H2_ads(89) [H][H].[Pt] 2.02
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.77 13.52 9.67 13.88 18.14 20.34
Gas phase thermo for NNOH from Thermo library: primaryNS. Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 NNOHX(90) NNOHX(90) ON=N[Pt] 45.02
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.41 -7.54 7.70 11.78 13.32 12.81
Gas phase thermo for [N-]=[N+](O)[O] from Thermo group additivity estimation:
group(O2s-HN5dc) + group(O2s-HN5dc) + missing(N5dc-N1dcO2sO2s) +
missing(N1dc-N5dc) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 HN2O2X(91) HN2O2X(91) [N-]=[N+](O[Pt])O 61.02
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.63 21.97 16.06 20.79 25.19 26.97
Gas phase thermo for OON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) +
radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 HN2O2X(92) HN2O2X(92) [N-]=[N+](OO)[Pt] 61.02
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.71 16.33 14.59 20.62 25.31 26.81
Gas phase thermo for [O]N=NO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 HN2O2X(93) HN2O2X(93) [O-][N+](=NO)[Pt] 61.02
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.88 -21.53 5.82 11.19 13.63 13.60
Gas phase thermo for [N-]=[N+](O)[O] from Thermo group additivity estimation:
group(O2s-HN5dc) + group(O2s-HN5dc) + missing(N5dc-N1dcO2sO2s) +
missing(N1dc-N5dc) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 HN2O2X(94) HN2O2X(94) [O-][N+](=N[Pt])O 61.02
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.30 24.61 11.21 15.05 20.40 23.18
Thermo library: surfaceThermoPt111
 H3NOX(96) H3NOX(96) NO.[Pt] 33.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.68 56.05 10.55 13.92 19.31 21.57
Thermo library: thermo_DFT_CCSDTF12_BAC
 NH2OH(97) NH2OH(97) NO 33.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOOH(98) HOOH(98) OO 34.01
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.80 14.12 17.19 18.87
Thermo library: surfaceThermoPt111
 H2O2X(99) H2O2X(99) OO.[Pt] 34.01
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.41 17.28 10.08 11.55 14.13 15.35
Gas phase thermo for HNO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 HNOXX(100) HNOXX(100) [Pt]ON[Pt] 31.01
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.97 11.32 12.06 16.50 22.26 25.15
Thermo library: surfaceThermoPt111
 H3N2X(101) H3N2X(101) NN[Pt] 31.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.75 18.45 11.43 15.52 19.20 20.82
Gas phase thermo for HNOO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(102) SX(102) [Pt]NOO[Pt] 47.01
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.66 10.39 11.15 14.75 18.81 20.75
Thermo library: surfaceThermoPt111
 H2NOX(103) H2NOX(103) ON[Pt] 32.02
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.63 52.10 8.41 10.14 14.35 16.58
Thermo library: thermo_DFT_CCSDTF12_BAC
 HNNH(104) HNNH(104) N=N 30.03
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.75 9.63 10.39 14.09 18.63 20.71
Thermo library: surfaceThermoPt111
 SX(105) SX(105) [Pt]NN[Pt] 30.03
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.54 10.09 10.96 14.47 18.72 20.73
Thermo library: surfaceThermoPt111
 H2N2X(106) H2N2X(106) N=N.[Pt] 30.03
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.72 30.31 14.89 20.33 26.80 29.54
Gas phase thermo for NH2NHOJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(107) SX(107) NNO[Pt] 47.04
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.33 14.49 14.18 20.39 27.22 30.57
Gas phase thermo for [NH]ON from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(N3s-OsHH) + group(N3s-OsHH) + radical(NHJ_O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(108) SX(108) NON[Pt] 47.04
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.04 36.11 15.76 19.07 23.21 25.18
Gas phase thermo for [O]ON[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(O2sJ-N3sO2s) + radical(ROOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(109) SX(109) [Pt]OONO[Pt] 63.01
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.33 23.42 13.30 18.88 23.77 26.58
Gas phase thermo for [NH]OO[O] from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsOs) + group(O2s-OsH) + missing(N3s-O2sHH) +
radical(ROOJ) + radical(NHJ_O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(110) SX(110) [Pt]NOOO[Pt] 63.01
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.58 27.85 11.77 15.45 19.27 20.94
Gas phase thermo for HNO2JJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(111) SX(111) [Pt]ONO[Pt] 47.01
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.71 27.74 12.93 17.90 23.96 26.55
Gas phase thermo for NH2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NR3)*)
 NH2NO(112) NH2NO(112) NN=O.[Pt] 46.03
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.11 30.43 14.56 17.76 21.46 23.28
Gas phase thermo for [O]NO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(114) SX(114) ONO[Pt] 48.02
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.35 16.20 12.16 17.68 23.53 26.21
Gas phase thermo for [NH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(NHJ_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(115) SX(115) OON[Pt] 48.02
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.63 10.07 9.18 14.38 20.20 22.62
Gas phase thermo for HNNO from Thermo library: NitrogenCurran. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 HN2OX(116) HN2OX(116) [Pt]NN=O 45.02
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.31 33.00 15.59 19.30 23.61 25.63
Gas phase thermo for [O]NN=O from Thermo group additivity estimation:
group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HNO) + group(N3dOd-N3s) +
radical(O2sJ-N3s). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(117) SX(117) [Pt]ONN=O 61.02
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.80 19.56 15.11 20.76 25.59 27.51
Gas phase thermo for [NH]ON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + missing(O2d-N3d) + group(N3s-OsHH) + group(N3dOd-O) +
radical(NHJ_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(118) SX(118) [Pt]NON=O 61.02
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.78 30.17 11.86 15.95 18.42 20.37
Gas phase thermo for [N]OO[O] from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsOs) + group(O2s-OsH) + missing(N3s-O2sHH) +
radical(ROOJ) + radical(NJ2_O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N=*R)
 NO3X2(120) NO3X2(120) [Pt]OOON=[Pt] 62.01
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.79 21.24 12.74 17.46 21.86 24.36
Gas phase thermo for [N]ON from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(N3s-OsHH) + group(N3s-OsHH) + radical(NJ2_O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 SX(122) SX(122) NON=[Pt] 46.03
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.53 10.29 10.47 12.93 15.22 16.22
Thermo library: surfaceThermoPt111
 HNOX(123) HNOX(123) ON=[Pt] 31.01
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.90 22.95 10.71 14.74 18.17 20.00
Gas phase thermo for [N]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 HNO2X(125) HNO2X(125) OON=[Pt] 47.01
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.74 31.08 13.20 17.71 20.32 20.70
Gas phase thermo for ONNO_cis from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 N2O2X(126) N2O2X(126) O=NN=O.[Pt] 60.01
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.25 26.31 13.67 17.83 20.23 21.30
Gas phase thermo for [N]ON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + missing(O2d-N3d) + group(N3s-OsHH) + group(N3dOd-O) +
radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 N2O2X(127) N2O2X(127) O=NON=[Pt] 60.01
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.63 -11.25 4.97 4.97 4.97 4.97
Gas phase thermo for N from Thermo library: GRI-Mech3.0-N. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)
 NXX(128) NXX(128) [Pt]N=[Pt] 14.01
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.40 30.80 12.20 11.30 11.81 12.55
Gas phase thermo for [O][N][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N=*O-*)
 NO2X3(129) NO2X3(129) [Pt]ON(O[Pt])[Pt] 46.01
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.20 23.17 8.69 11.20 13.22 14.92
Gas phase thermo for [N]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(NJ2_O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N=*R)
 NO2X2(130) NO2X2(130) [Pt]OON=[Pt] 46.01
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 24.31 13.88 18.11 23.47 25.70
Gas phase thermo for NH2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(131) SX(131) [Pt]ON([Pt])N 46.03
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.90 35.58 15.51 16.95 19.54 20.62
Gas phase thermo for [O]O[N][O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(O2sJ-N3sO2s) + radical(ROOJ) + radical(N3sJ-OO). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*O-*)
 NO3X3(132) NO3X3(132) [Pt]OON(O[Pt])[Pt] 62.01
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.10 24.46 13.28 16.36 19.88 21.12
Gas phase thermo for HONO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(133) SX(133) [Pt]ON([Pt])O 47.01
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.54 7.78 9.09 11.87 14.85 16.09
Thermo library: surfaceThermoPt111
 HN2X2(134) HN2X2(134) [Pt]NN=[Pt] 29.02
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.23 23.17 14.43 16.88 19.03 20.88
Gas phase thermo for [NH][N][O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(N3s-HNO) + group(N3s-N3sHH) + radical(O2sJ-N3s) +
radical(N3sJ-NO) + radical(NHJ_N3s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(135) SX(135) [Pt]NN(O[Pt])[Pt] 45.02
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.69 22.12 11.27 15.07 18.33 20.35
Gas phase thermo for [N]O[NH] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(N3s-OsHH) + group(N3s-OsHH) + radical(NHJ_O) +
radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 SX(136) SX(136) [Pt]NON=[Pt] 45.02
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.57 28.43 15.34 19.30 21.80 21.89
Gas phase thermo for ONNO_cis from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(137) SX(137) [Pt]N(N=O)O[Pt] 60.01
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.05 29.38 14.38 18.55 22.55 24.54
Gas phase thermo for [N]ON[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 SX(138) SX(138) [Pt]ONON=[Pt] 61.02
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.15 26.57 14.85 19.74 24.63 26.63
Gas phase thermo for [N]OO[NH] from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsNH2) + missing(N3s-O2sHH) + missing(N3s-O2sHH) +
radical(NHJ_O) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 SX(139) SX(139) [Pt]NOON=[Pt] 61.02
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.83 20.01 10.37 15.21 19.65 21.43
Gas phase thermo for [N]N[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(N3s-HNO) + group(N3s-N3sHH) + radical(O2sJ-N3s) +
radical(NJ2_C). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 SX(140) SX(140) [Pt]ONN=[Pt] 45.02
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.19 26.16 14.28 17.80 20.28 21.41
Gas phase thermo for [N]OO[N] from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsNH2) + missing(N3s-O2sHH) + missing(N3s-O2sHH) +
radical(NJ2_O) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 SX(141) SX(141) [Pt]=NOON=[Pt] 60.01
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.60 20.06 13.58 16.01 17.35 17.66
Gas phase thermo for [N][N][O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(N3s-HNO) + group(N3s-N3sHH) + radical(O2sJ-N3s) +
radical(N3sJ-NO) + radical(NJ2_C). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*RN-*R)
 N2OX3(142) N2OX3(142) [Pt]N(N=[Pt])O[Pt] 44.01
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.38 30.26 17.59 19.24 19.57 20.72
Gas phase thermo for [O][N][N][O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HNO) + group(N3s-HNO) +
radical(O2sJ-N3s) + radical(O2sJ-N3s) + radical(N3sJ-NO) + radical(N3sJ-NO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(143) SX(143) [Pt]ON(N(O[Pt])[Pt])[Pt] 60.01
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.96 35.69 16.88 18.04 19.56 20.19
Gas phase thermo for [N]O[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(NJ2_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*O-*)
 SX(144) SX(144) [Pt]N(O[Pt])ON=[Pt] 60.01
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.38 36.70 15.71 18.47 21.11 21.96
Gas phase thermo for ONOOJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 NO3X(145) NO3X(145) [Pt]OON=O 62.01
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.11 35.94 18.37 24.02 29.64 31.71
Gas phase thermo for NON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + missing(O2d-N3d) + group(N3s-OsHH) + group(N3dOd-O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NR3)*)
 SX(146) SX(146) NON=O.[Pt] 62.03
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.36 37.15 15.46 19.61 23.61 25.01
Gas phase thermo for ONOOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 ONOOH(149) ONOOH(149) OON=O.[Pt] 63.01
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.01 36.46 18.50 24.38 26.94 26.77
Gas phase thermo for ONONO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 ONONO(150) ONONO(150) O=NON=O.[Pt] 76.01
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.62 40.81 20.08 24.88 29.45 30.94
Gas phase thermo for [O]NON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HOO) +
group(N3dOd-O) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(151) SX(151) [Pt]ONON=O 77.02
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.66 25.72 19.13 25.42 31.66 33.51
Gas phase thermo for [NH]OON=O from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsN3d) + missing(O2d-N3d) + missing(N3s-O2sHH) +
group(N3dOd-O) + radical(NHJ_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(152) SX(152) [Pt]NOON=O 77.02
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.12 32.47 17.68 22.48 26.28 27.31
Gas phase thermo for [N]OON=O from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsN3d) + missing(O2d-N3d) + missing(N3s-O2sHH) +
group(N3dOd-O) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 N2O3X(154) N2O3X(154) O=NOON=[Pt] 76.01
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.84 33.81 20.69 25.90 28.56 27.92
Gas phase thermo for ONONO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(155) SX(155) [Pt]N(O[Pt])ON=O 76.01
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 10.33 11.28 14.65 18.67 20.64
Thermo library: surfaceThermoPt111
 H2N2X(156) H2N2X(156) NN=[Pt] 30.03
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.74 20.33 10.70 13.13 13.99 15.13
Gas phase thermo for [N]O[N] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(N3s-OsHH) + group(N3s-OsHH) + radical(NJ2_O) +
radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 N2OX2(157) N2OX2(157) [Pt]=NON=[Pt] 44.01
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.00 12.09 8.71 12.64 15.78 17.09
Gas phase thermo for NNOJJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 N2OX2(158) N2OX2(158) [Pt]ON=N[Pt] 44.01
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.64 58.23 13.63 18.96 22.86 23.09
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsN3s) +
group(O2s-OsOs) + group(N3s-HOO) + ring(Azetidine) + radical(N3sJ-OO)
 NO3(159) NO3(159) [N]1OOO1 62.01
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.52 58.29 10.99 15.48 17.54 20.28
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsN3s) +
group(O2s-HN3s) + group(N3s-OOO) + ring(dioxirane) + radical(O2sJ-N3sO2s)
 NO3(160) NO3(160) [O]N1OO1 62.01
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 35.16 16.57 18.95 21.44 22.07
Gas phase thermo for ONOOJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 NO3X2(161) NO3X2(161) [O]ON(O[Pt])[Pt] 62.01
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.18 70.12 15.61 18.68 22.44 23.83
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(ROOJ) + radical(N3sJ-OO)
 HNO3(162) HNO3(162) [O]O[N]O 63.01
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.90 70.00 14.63 16.88 20.56 22.29
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(O2sJ-N3sO2s) + radical(ROOJ)
 HNO3(163) HNO3(163) [O]ON[O] 63.01
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.60 42.77 9.36 11.16 13.74 15.15
Thermo group additivity estimation: missing(O2s-N5dcO0sc) + missing(O2d-N5dc) +
missing(O0sc-O2s) + group(N5dc-OdOsN)
 HNO3(164) HNO3(164) [O-]O[NH+]=O 63.01
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.37 77.01 21.95 28.39 35.57 38.28
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-OsN3s) +
group(O2s-OsH) + group(N3s-HOO) + group(N3s-OsHH) + radical(ROOJ)
 S(165) S(165) NONO[O] 79.04
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.96 76.98 22.22 28.72 35.50 37.81
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH) + radical(ROOJ)
 S(166) S(166) [O]ON(O)N 79.04
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.12 21.33 15.48 20.47 22.85 23.02
Gas phase thermo for ONNO_cis from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(167) SX(167) [Pt][N+](=O)N([Pt])[O-] 60.01
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.62 64.21 15.34 19.03 22.37 23.13
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(O2sJ-N)
 HN2O2(168) HN2O2(168) [O]N=NO 61.02
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.17 66.89 14.44 17.17 20.88 22.77
Thermo group additivity estimation: group(O2s-HN3s) + missing(O2d-N3d) +
group(N3s-HNO) + group(N3dOd-N3s) + radical(O2sJ-N3s)
 HN2O2(169) HN2O2(169) [O]NN=O 61.02
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.71 16.33 14.59 20.62 25.31 26.81
Gas phase thermo for [O]N=NO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(170) SX(170) ON(N=O)[Pt] 61.02
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.16 19.01 13.70 18.74 23.87 26.43
Gas phase thermo for [O]NN=O from Thermo group additivity estimation:
group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HNO) + group(N3dOd-N3s) +
radical(O2sJ-N3s). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(171) SX(171) [O-]N([NH+]=O)[Pt] 61.02
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.23 40.22 19.51 23.88 28.22 29.82
Gas phase thermo for O=NN(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-NOO) +
group(N3dOd-N3s) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(172) SX(172) ON(N=O)O[Pt] 77.02
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 22.97 18.37 25.13 30.94 32.65
Gas phase thermo for OON=N[O] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(O2s-HN3d) + group(N3d-NO) +
group(N3d-NO) + radical(O2sJ-N). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(173) SX(173) OON(N=O)[Pt] 77.02
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.70 26.23 17.65 23.25 28.58 30.57
Gas phase thermo for O=NN(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-NOO) +
group(N3dOd-N3s) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(174) SX(174) [O-]N([N+](=O)O)[Pt] 77.02
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
161.19 8.23 8.97 12.24 13.83 13.81
Gas phase thermo for [N][N] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(NJ2_C) + radical(NJ2_C). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*RN-*R)
 N2X3(175) N2X3(175) [Pt]=NN([Pt])[Pt] 28.01
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.88 25.83 16.42 20.82 23.64 24.22
Gas phase thermo for [N][N]O[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsH) + group(N3s-HNO) + group(N3s-N3sHH) +
radical(ROOJ) + radical(N3sJ-NO) + radical(NJ2_C). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(176) SX(176) [Pt]N(N=[Pt])OO[Pt] 60.01
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.72 18.87 12.54 16.14 19.21 20.81
Gas phase thermo for NNOH from Thermo library: primaryNS. Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(177) SX(177) ON(N=[Pt])[Pt] 45.02
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.31 16.57 13.64 18.97 23.63 25.60
Gas phase thermo for O[N]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(178) SX(178) ON([Pt])O 48.02
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.26 37.10 19.42 24.83 31.02 33.52
Gas phase thermo for NN(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(179) SX(179) NN(O[Pt])O 63.04
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.04 21.88 18.28 25.64 33.36 36.28
Gas phase thermo for NO[N]O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(180) SX(180) NON([Pt])O 63.04
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.31 35.23 15.79 18.32 21.11 22.92
Gas phase thermo for [O]N(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(181) SX(181) [Pt]ON(O[Pt])O 63.01
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.15 22.24 14.87 20.23 25.45 27.47
Gas phase thermo for [O]O[N]O from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(ROOJ) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(182) SX(182) [Pt]OON([Pt])O 63.01
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.97 34.34 17.93 22.62 27.15 29.07
Gas phase thermo for [O]N(O)O from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(183) SX(183) [Pt]ON(O)O 64.02
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.25 22.02 16.90 23.76 30.41 32.54
Gas phase thermo for OO[N]O from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(184) SX(184) OON([Pt])O 64.02
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.57 26.95 19.21 26.01 31.74 33.22
Gas phase thermo for O[N]ON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HOO) +
group(N3dOd-O) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(185) SX(185) ON(ON=O)[Pt] 77.02
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.05 35.88 18.34 23.88 27.57 29.46
Gas phase thermo for [N]ON(O)[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
group(N3s-OsHH) + radical(O2sJ-N3sO2s) + radical(NJ2_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(186) SX(186) ON(O[Pt])ON=[Pt] 77.02
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.51 34.79 18.79 25.16 30.98 32.48
Gas phase thermo for [N]OO[N]O from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsNH2) + group(O2s-HN3s) + group(N3s-HOO) +
missing(N3s-O2sHH) + radical(N3sJ-OO) + radical(NJ2_O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(187) SX(187) [Pt]=NOON([Pt])O 77.02
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.29 27.23 14.32 19.72 24.36 25.57
Gas phase thermo for [N]N(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(O2sJ-N3sO2s) + radical(NJ2_C). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 SX(188) SX(188) ON(N=[Pt])O[Pt] 61.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.32 29.51 15.37 20.32 24.46 26.06
Gas phase thermo for [N]O[N]O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(N3sJ-OO) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 SX(189) SX(189) ON(ON=[Pt])[Pt] 61.02
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.44 61.74 10.64 13.28 16.61 18.05
Thermo library: thermo_DFT_CCSDTF12_BAC
 HNO2(190) HNO2(190) [O]N[O] 47.01
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.02 64.45 14.38 17.39 20.67 21.93
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(N3sJ-OO)
 H2NO2(192) H2NO2(192) O[N]O 48.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.75 64.32 13.41 15.62 18.74 20.42
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(O2sJ-N3sO2s)
 H2NO2(193) H2NO2(193) [O]NO 48.02
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.76 74.83 19.93 24.50 28.68 29.60
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-HOO) + group(N3dOd-O) + radical(N3sJ-OO)
 HN2O3(194) HN2O3(194) O[N]ON=O 77.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.63 74.11 18.39 21.68 25.58 26.91
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-NOO) + group(N3dOd-N3s) + radical(O2sJ-N3sO2s)
 HN2O3(195) HN2O3(195) O=NN(O)[O] 77.02
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.36 70.12 20.17 26.62 34.50 37.25
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH)
 NONO(196) NONO(196) NONO 64.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.05 70.10 20.41 27.00 34.34 36.81
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-NOO) + group(N3s-N3sHH)
 S(197) S(197) NN(O)O 64.04
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.96 69.85 16.81 19.21 22.21 23.31
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(N3d-NO) + group(N3d-N3dH) + radical(N3dJ_N3d)
 HN2O2(199) HN2O2(199) OON=[N] 61.02
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.45 26.35 6.57 9.60 10.66 9.93
Thermo group additivity estimation: group(O2s-HN5dc) + group(O2s-HN5dc) +
missing(N5dc-N1dcO2sO2s) + missing(N1dc-N5dc) + radical(O2sJ-N5sdtc)
 HN2O2(200) HN2O2(200) [N-]=[N+](O)[O] 61.02
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.73 70.85 19.09 23.61 27.90 29.02
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(O2s-HN3d) + group(N3d-NO) + group(N3d-NO) + radical(O2sJ-N)
 HN2O3(201) HN2O3(201) OON=N[O] 77.02
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.08 69.90 17.61 22.23 27.41 28.88
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(N3sJ-OO)
 H2NO3(202) H2NO3(202) OO[N]O 64.02
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.11 68.23 16.75 20.52 24.38 26.23
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + radical(O2sJ-N3sO2s)
 H2NO3(203) H2NO3(203) [O]N(O)O 64.02
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.63 21.97 16.06 20.79 25.19 26.97
Gas phase thermo for OON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) +
radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(204) SX(204) OON=N[Pt] 61.02
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.68 2.76 12.94 17.17 19.44 18.82
Gas phase thermo for OO[N+](=[N-])[O] from Thermo group additivity estimation:
group(O2s-OsN5dc) + group(O2s-HN5dc) + group(O2s-OsH) + missing(N5dc-N1dcO2sO2s)
+ missing(N1dc-N5dc) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(205) SX(205) OO[N+](=[N-])O[Pt] 77.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.48 31.37 18.43 24.87 29.85 31.94
Gas phase thermo for OOON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsOs) + group(O2s-OsH) + group(N3d-NO) +
group(N3d-N3dH) + radical(N3dJ_N3d). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(206) SX(206) [N-]=[N+](OOO)[Pt] 77.02
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 22.97 18.37 25.13 30.94 32.65
Gas phase thermo for OON=N[O] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(O2s-HN3d) + group(N3d-NO) +
group(N3d-NO) + radical(O2sJ-N). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(207) SX(207) [O-][N+](=NOO)[Pt] 77.02
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.79 -11.23 11.07 16.59 19.75 19.60
Gas phase thermo for OO[N+](=[N-])[O] from Thermo group additivity estimation:
group(O2s-OsN5dc) + group(O2s-HN5dc) + group(O2s-OsH) + missing(N5dc-N1dcO2sO2s)
+ missing(N1dc-N5dc) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(N-*R2)
 SX(208) SX(208) [O-][N+](=N[Pt])OO 77.02
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.51 31.39 11.85 15.13 17.54 19.65
Gas phase thermo for [O]OO from Thermo group additivity estimation:
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 HO3X(209) HO3X(209) OOO[Pt] 49.01
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.04 32.58 15.41 20.94 27.57 30.41
Gas phase thermo for NH2OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NR3)*)
 SX(210) SX(210) NOO.[Pt] 49.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.07 64.58 14.38 18.47 24.12 26.54
Thermo library: thermo_DFT_CCSDTF12_BAC
 H3NO2(211) H3NO2(211) NOO 49.03
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.75 63.68 12.74 16.49 19.82 21.83
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH)
 OOO(212) OOO(212) OOO 50.01
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.28 41.15 13.48 17.96 21.66 23.83
Gas phase thermo for OOO from Thermo group additivity estimation:
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((OR2)*)
 H2O3X(213) H2O3X(213) OOO.[Pt] 50.01
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.05 35.89 17.78 22.60 28.20 30.23
Gas phase thermo for OON[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(214) SX(214) OONO[Pt] 64.02
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.77 23.20 15.33 22.41 28.72 31.66
Gas phase thermo for [NH]OOO from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsOs) + group(O2s-OsH) + missing(N3s-O2sHH) +
radical(NHJ_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(215) SX(215) OOON[Pt] 64.02
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.32 29.95 13.88 19.48 23.36 25.45
Gas phase thermo for [N]OOO from Thermo group additivity estimation:
group(O2s-OsNH2) + group(O2s-OsOs) + group(O2s-OsH) + missing(N3s-O2sHH) +
radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 HNO3X(216) HNO3X(216) OOON=[Pt] 63.01
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.53 34.50 17.59 21.25 25.02 26.24
Gas phase thermo for ONOOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(217) SX(217) OON(O[Pt])[Pt] 63.01
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.58 27.32 18.93 23.06 26.26 27.44
Gas phase thermo for OON=[N] from Thermo group additivity estimation:
group(O2s-OsN3d) + group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) +
radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(218) SX(218) OON(N=[Pt])[Pt] 61.02
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.79 51.92 8.01 11.92 14.42 16.88
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsN3s) +
group(N3s-HOO) + ring(dioxirane) + radical(N3sJ-OO)
 NO2(219) NO2(219) O1O[N]1 46.01
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.60 21.88 10.84 12.94 15.41 16.19
Gas phase thermo for NO2J from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N=*O-*)
 NO2X2(220) NO2X2(220) [Pt]ON([Pt])[O] 46.01
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.68 65.34 12.30 13.00 14.74 15.73
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(O2sJ-N3sO2s) + radical(N3sJ-
OO)
 HNO2(221) HNO2(221) [O][N]O 47.01
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.41 74.34 17.86 20.06 22.82 23.36
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-HOO) + group(N3dOd-O) + radical(O2sJ-N3sO2s) +
radical(N3sJ-OO)
 N2O3(223) N2O3(223) [O][N]ON=O 76.01
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.28 75.00 16.30 17.29 19.68 20.71
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-NOO) + group(N3dOd-N3s) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3sO2s)
 N2O3(224) N2O3(224) O=NN([O])[O] 76.01
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.02 71.01 18.03 22.31 28.43 31.11
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s)
 S(225) S(225) NON[O] 63.04
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.60 70.99 18.29 22.68 28.30 30.67
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-NOO) + group(N3s-N3sHH) + radical(O2sJ-N3sO2s)
 S(226) S(226) NN(O)[O] 63.04
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.73 70.79 15.55 17.81 21.49 22.69
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO)
 HNO3(228) HNO3(228) OO[N][O] 63.01
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.55 69.12 14.66 16.15 18.45 20.03
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s)
 HNO3(229) HNO3(229) [O]N(O)[O] 63.01
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
111.70 59.43 13.26 21.32 26.89 32.09
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-OsN3s) +
group(O2s-OsN3s) + group(N3s-HOO) + group(N3s-HOO) + ring(124trioxolane) +
radical(N3sJ-OO) + radical(N3sJ-OO)
 N2O3(230) N2O3(230) [N]1OO[N]O1 76.01
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.48 74.70 18.96 22.68 26.81 28.05
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-HOO) + group(N3dOd-O) + radical(O2sJ-N3sO2s)
 HN2O3(231) HN2O3(231) [O]NON=O 77.02
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.18 66.01 12.54 15.28 19.10 20.88
Thermo group additivity estimation: missing(O2s-N3dO0sc) + missing(O0sc-O2s) +
missing(O2d-N5ddc) + group(N3d-NO) + group(N5ddc-O2d)
 N2O3(232) N2O3(232) [O-]ON=[N+]=O 76.01
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.92 28.58 18.50 23.09 27.06 27.96
Gas phase thermo for NO2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(233) SX(233) [O-][N+](N=O)(O[Pt])[Pt] 76.01
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.03 36.54 18.91 22.54 26.13 26.94
Gas phase thermo for NO2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(234) SX(234) [O-][N+](=O)N(O[Pt])[Pt] 76.01
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.56 21.72 13.61 17.57 21.17 22.57
Gas phase thermo for ONNOJJ_cis from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 N2O2X(236) N2O2X(236) [O-][N+](=[Pt])N=O 60.01
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.73 12.66 9.97 15.76 20.37 21.90
Gas phase thermo for [O-][N+](=O)[N] from Thermo library:
thermo_DFT_CCSDTF12_BAC + radical(NJ2_C). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 N2O2X(237) N2O2X(237) [O-][N+](=O)N=[Pt] 60.01
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.14 39.19 16.79 20.89 24.78 25.70
Gas phase thermo for NO2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 NO2NO(238) NO2NO(238) O=N[N+](=O)[O-].[Pt] 76.01
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.57 75.52 17.25 21.72 26.61 28.19
Thermo group additivity estimation: group(O2s-HN3s) + missing(O0sc-N5dc) +
missing(O2d-N5dc) + group(N3s-HNO) + group(N5dc-OdO0scN) + radical(N3sJ-NO)
 HN2O3(239) HN2O3(239) [O-][N+](=O)[N]O 77.02
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.79 73.39 19.19 23.12 28.48 29.90
Thermo group additivity estimation: group(O2s-HN5sc) + missing(O0sc-N5sc) +
missing(O2d-N3d) + group(N5sc-HNOO) + group(N3dOd-N5sdtc) + radical(O2sJ-N5sdtc)
 HN2O3(240) HN2O3(240) [O-][NH+](N=O)[O] 77.02
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.53 76.48 18.37 22.58 25.95 26.51
Thermo group additivity estimation: group(O2s-HN3s) + missing(O0sc-N5dc) +
missing(O2d-N5dc) + group(N3s-HNO) + group(N5dc-OdO0scN) +
radical(O2sJ-N3s(N5sdcO0sc))
 HN2O3(241) HN2O3(241) [O-][N+](=O)N[O] 77.02
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.93 39.50 20.31 25.34 31.11 32.82
Gas phase thermo for [O-][NH+](N=O)[O] from Thermo group additivity estimation:
group(O2s-HN5sc) + missing(O0sc-N5sc) + missing(O2d-N3d) + group(N5sc-HNOO) +
group(N3dOd-N5sdtc) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(242) SX(242) [O-][NH+](N=O)O[Pt] 77.02
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.33 42.59 19.53 24.70 28.67 29.37
Gas phase thermo for [O-][N+](=O)N[O] from Thermo group additivity estimation:
group(O2s-HN3s) + missing(O0sc-N5dc) + missing(O2d-N5dc) + group(N3s-HNO) +
group(N5dc-OdO0scN) + radical(O2sJ-N3s(N5sdcO0sc)). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(243) SX(243) [O-][N+](=O)NO[Pt] 77.02
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.70 26.23 17.65 23.25 28.58 30.57
Gas phase thermo for O=NN(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-NOO) +
group(N3dOd-N3s) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(244) SX(244) [O-][N+](N=O)([Pt])O 77.02
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.76 27.64 16.51 23.30 29.56 31.87
Gas phase thermo for [O-][N+](=O)[N]O from Thermo group additivity estimation:
group(O2s-HN3s) + missing(O0sc-N5dc) + missing(O2d-N5dc) + group(N3s-HNO) +
group(N5dc-OdO0scN) + radical(N3sJ-NO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(245) SX(245) [O-][N+](=O)N([Pt])O 77.02
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.81 69.78 16.65 20.46 25.46 27.39
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(O2sJ-N3sO2s)
 H2NO3(246) H2NO3(246) OON[O] 64.02
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.28 76.79 24.00 31.87 40.63 43.31
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-OsN3s) +
group(O2s-OsH) + group(N3s-HOO) + group(N3s-OsHH)
 NONOO(247) NONOO(247) NONOO 80.04
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.86 76.76 24.28 32.21 40.55 42.85
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH)
 S(248) S(248) OON(O)N 80.04
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.65 43.76 23.28 30.07 37.15 39.59
Gas phase thermo for OON([O])N from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(249) SX(249) OON(O[Pt])N 79.04
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.87 28.55 22.15 30.84 39.54 42.32
Gas phase thermo for NO[N]OO from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-OsN3s) + group(O2s-OsH) + group(N3s-HOO) +
group(N3s-OsHH) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(250) SX(250) NON(OO)[Pt] 79.04
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.49 64.38 13.78 18.08 22.12 23.51
Thermo group additivity estimation: group(O2s-HN5sc) + group(O2s-HN5sc) +
missing(O0sc-N5sc) + group(N5sc-HOOO) + radical(O2sJ-N5sdtc) +
radical(O2sJ-N5sdtc)
 HNO3(251) HNO3(251) [O-][NH+]([O])[O] 63.01
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.35 62.57 13.04 15.70 18.53 19.23
Thermo library: thermo_DFT_CCSDTF12_BAC
 NO3J(252) NO3J(252) [O-][N+](=O)[O] 62.01
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.57 20.37 14.43 20.24 25.38 27.31
Gas phase thermo for NO2OH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(253) SX(253) [Pt]O[N+]([Pt])(O)[O-] 63.01
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.51 28.68 14.16 17.88 21.16 22.13
Gas phase thermo for NO3J from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 NO3JX(254) NO3JX(254) [O-][N+](=O)O[Pt] 62.01
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.65 17.46 11.56 14.59 17.72 19.40
Gas phase thermo for [O][N]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 HNO2X(255) HNO2X(255) [O-][N+](=[Pt])O 47.01
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.14 68.03 16.12 20.81 25.69 27.63
Thermo group additivity estimation: group(O2s-HN5sc) + group(O2s-HN5sc) +
missing(O0sc-N5sc) + group(N5sc-HOOO) + radical(O2sJ-N5sdtc)
 H2NO3(257) H2NO3(257) [O-][NH+](O)[O] 64.02
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.24 18.57 14.44 23.14 32.58 33.82
Gas phase thermo for [O-][N+](O)([O])N from Thermo group additivity estimation:
group(O2s-HN5sc) + group(O2s-HN5sc) + missing(O0sc-N5sc) + group(N3s-CsCsCs) +
group(N3s-HHN) + radical(O2sJ-N5sdtc). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(258) SX(258) [O-][N+](O[Pt])(O)N 79.04
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.31 29.63 21.25 29.20 36.46 39.69
Gas phase thermo for NON(O)[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
group(N3s-OsHH) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(259) SX(259) [O-][N+](ON)([Pt])O 79.04
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.72 34.14 17.25 22.99 28.34 30.52
Gas phase thermo for [O-][NH+](O)[O] from Thermo group additivity estimation:
group(O2s-HN5sc) + group(O2s-HN5sc) + missing(O0sc-N5sc) + group(N5sc-HOOO) +
radical(O2sJ-N5sdtc). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(260) SX(260) [O-][NH+](O[Pt])O 64.02
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.44 20.35 16.01 22.11 27.34 29.90
Gas phase thermo for [O]N(O)O from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(261) SX(261) [O-][N+]([Pt])(O)O 64.02
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.31 30.80 12.91 18.77 24.87 27.80
Gas phase thermo for NH2NO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 SX(262) SX(262) [O-][N+](=O)N.[Pt] 62.03
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.11 41.34 19.14 25.30 33.03 35.98
Gas phase thermo for [O-][N+](=O)ON from Thermo group additivity estimation:
group(O2s-NN) + missing(O0sc-N5dc) + missing(O2d-N5dc) + group(N3s-OsHH) +
group(N5dc-OdO0scO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((NR3)*)
 SX(263) SX(263) [O-][N+](=O)ON.[Pt] 78.03
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.16 25.51 9.10 12.77 17.40 19.49
Gas phase thermo for HNO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 HNO2(264) HNO2(264) [O-][NH+]=O.[Pt] 47.01
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.81 16.35 13.68 18.65 22.67 24.68
Gas phase thermo for [O-][N+](=O)[NH] from Thermo library:
thermo_DFT_CCSDTF12_BAC + radical(NHJ_N5dc). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(N-*R2)
 SX(265) SX(265) [O-][N+](=O)N[Pt] 61.02
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.79 24.96 15.87 22.06 28.92 31.80
Gas phase thermo for [O-][N+](=O)O[NH] from Thermo group additivity estimation:
group(O2s-NN) + missing(O0sc-N5dc) + missing(O2d-N5dc) + group(N3s-OsHH) +
group(N5dc-OdO0scO) + radical(NHJ_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(266) SX(266) [O-][N+](=O)ON[Pt] 77.02
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.38 1.54 10.19 19.05 26.90 26.87
Gas phase thermo for [O-][N+](O)([O])[N] from Thermo group additivity
estimation: group(O2s-HN5sc) + group(O2s-HN5sc) + missing(O0sc-N5sc) +
group(N3s-CsCsCs) + group(N3s-HHN) + radical(O2sJ-N5sdtc) + radical(NJ2_C).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(267) SX(267) [O-][N+](N=[Pt])(O[Pt])O 77.02
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.05 35.88 18.34 23.88 27.57 29.46
Gas phase thermo for [N]ON(O)[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
group(N3s-OsHH) + radical(O2sJ-N3sO2s) + radical(NJ2_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(268) SX(268) [O-][N+](ON=[Pt])([Pt])O 77.02
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.75 31.71 14.42 19.12 23.55 25.59
Gas phase thermo for [O-][N+](=O)O[N] from Thermo group additivity estimation:
group(O2s-NN) + missing(O0sc-N5dc) + missing(O2d-N5dc) + group(N3s-OsHH) +
group(N5dc-OdO0scO) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N=*R)
 N2O3X(269) N2O3X(269) [O-][N+](=O)ON=[Pt] 76.01
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.30 76.65 20.85 25.78 31.54 33.63
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-OsN3s) +
group(O2s-OsH) + group(N3s-HOO) + group(N3s-OsHH) + radical(ROOJ) +
radical(N3sJ-OO)
 S(271) S(271) NO[N]O[O] 78.03
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.61 77.87 20.14 24.33 29.55 31.63
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH) + radical(O2sJ-N3sO2s) +
radical(ROOJ)
 S(272) S(272) [O]ON([O])N 78.03
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.09 74.10 21.33 26.26 32.13 33.90
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsN3d) +
missing(O2d-N3d) + missing(N3s-O2sHH) + group(N3dOd-O)
 S(273) S(273) NOON=O 78.03
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.60 69.11 14.76 18.97 24.90 27.65
Thermo group additivity estimation: missing(O2s-N5dcO0sc) + missing(O2d-N5dc) +
missing(O0sc-O2s) + group(N5dc-OdOsN) + group(N3s-HHN)
 S(274) S(274) [O-]O[N+](=O)N 78.03
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.29 69.76 18.99 24.12 30.31 32.64
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH) + radical(N3sJ-OO)
 S(275) S(275) NO[N]O 63.04
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.45 63.58 13.07 17.69 23.36 25.98
Thermo library: thermo_DFT_CCSDTF12_BAC
 S(276) S(276) [O-][N+](=O)N 62.03
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.94 70.65 16.93 19.68 24.44 26.42
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO)
 S(277) S(277) NO[N][O] 62.03
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.26 70.50 16.21 18.26 22.43 24.44
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-NOO) + group(N3s-N3sHH) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s)
 S(278) S(278) NN([O])[O] 62.03
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.20 76.43 22.85 29.36 36.46 38.71
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-OsN3s) +
group(O2s-OsH) + group(N3s-HOO) + group(N3s-OsHH) + radical(N3sJ-OO)
 S(279) S(279) NO[N]OO 79.04
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.51 77.65 22.15 27.93 34.44 36.74
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH) + radical(O2sJ-N3sO2s)
 S(280) S(280) OON([O])N 79.04
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.02 77.51 21.99 27.65 33.45 36.04
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s)
 S(281) S(281) NON(O)[O] 79.04
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.10 52.46 13.31 20.97 29.94 30.93
Thermo group additivity estimation: group(O2s-HN5sc) + group(O2s-HN5sc) +
missing(O0sc-N5sc) + group(N3s-CsCsCs) + group(N3s-HHN) + radical(O2sJ-N5sdtc)
 S(282) S(282) [O-][N+](O)([O])N 79.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.08 66.33 12.17 13.95 16.21 17.17
Thermo library: thermo_DFT_CCSDTF12_BAC
 HNOO(284) HNOO(284) [NH]O[O] 47.01
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.98 64.08 12.91 16.08 20.59 22.53
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(NHJ_O)
 H2NO2(285) H2NO2(285) [NH]OO 48.02
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.12 32.17 13.78 17.47 22.18 24.36
Gas phase thermo for NH2OOJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(286) SX(286) NOO[Pt] 48.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.65 71.58 17.54 23.21 29.28 32.00
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsOs) +
group(O2s-OsH) + missing(N3s-O2sHH)
 NOOO(287) NOOO(287) NOOO 65.03
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.21 68.70 19.94 25.94 34.00 37.24
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsNH2) +
missing(N3s-O2sHH) + missing(N3s-O2sHH)
 NOON(288) NOON(288) NOON 64.04
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.38 63.84 12.89 15.46 19.48 21.91
Thermo group additivity estimation: group(O2s-HN3s) + group(N3s-HNO) +
group(N3s-N3sHH) + radical(O2sJ-N3s) + radical(NHJ_N3s)
 H2N2O(289) H2N2O(289) [NH]N[O] 46.03
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.56 17.21 14.01 19.28 24.52 26.83
Gas phase thermo for NH2NO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(291) SX(291) [Pt][NH2+]N([Pt])[O-] 46.03
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.50 79.43 19.02 24.56 30.22 32.79
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsOs) +
group(O2s-OsH) + group(N3s-HNO) + group(N3s-N3sHH) + radical(ROOJ) +
radical(N3sJ-NO)
 S(292) S(292) N[N]OO[O] 78.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.59 75.68 18.79 24.96 33.05 35.55
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsH) +
group(O2s-HN) + group(N5sc-HHNO) + group(N1sc-NO) + radical(ROOJ) +
radical(O2sJ-N1sc)
 S(293) S(293) [O][N-][NH2+]O[O] 78.03
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.64 63.14 14.84 18.78 24.40 26.84
Thermo group additivity estimation: group(O2s-HN3s) + group(N3s-HNO) +
group(N3s-N3sHH) + radical(N3sJ-NO)
 H3N2O(294) H3N2O(294) N[N]O 47.04
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.58 64.20 13.76 18.16 24.16 26.65
Thermo library: thermo_DFT_CCSDTF12_BAC
 H3N2O(295) H3N2O(295) NN[O] 47.04
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.22 66.75 13.48 16.91 23.18 26.67
Thermo group additivity estimation: group(O2s-HN) + group(N5sc-HHHN) +
group(N1sc-NO) + radical(O2sJ-N1sc)
 H3N2O(296) H3N2O(296) [N-]([NH3+])[O] 47.04
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.75 43.98 21.26 26.54 32.19 34.53
Gas phase thermo for [O]ON([O])N from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(O2sJ-N3sO2s) + radical(ROOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(297) SX(297) [Pt]OON(O[Pt])N 78.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.17 31.55 18.28 26.15 33.18 36.47
Gas phase thermo for N[N]OO[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsOs) + group(O2s-OsH) + group(N3s-HNO) +
group(N3s-N3sHH) + radical(ROOJ) + radical(N3sJ-NO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(298) SX(298) [Pt]OOON([Pt])N 78.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.28 29.99 19.40 25.90 32.56 35.28
Gas phase thermo for [O]ON([O])N from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(O2sJ-N3sO2s) + radical(ROOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(299) SX(299) [Pt]OON([NH2+][Pt])[O-] 78.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.26 27.80 18.02 26.57 35.92 39.24
Gas phase thermo for [O][N-][NH2+]O[O] from Thermo group additivity estimation:
group(O2s-ON) + group(O2s-OsH) + group(O2s-HN) + group(N5sc-HHNO) + group(N1sc-
NO) + radical(ROOJ) + radical(O2sJ-N1sc). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(300) SX(300) [Pt]OO[NH2+]N([Pt])[O-] 78.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.69 15.26 14.07 20.39 27.31 30.52
Gas phase thermo for N[N]O from Thermo group additivity estimation:
group(O2s-HN3s) + group(N3s-HNO) + group(N3s-N3sHH) + radical(N3sJ-NO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(301) SX(301) NN([Pt])O 47.04
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.75 16.32 13.01 19.75 27.11 30.32
Gas phase thermo for NH2NHOJ from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(302) SX(302) [O-]N[NH2+][Pt] 47.04
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.89 18.87 12.80 18.45 26.19 30.32
Gas phase thermo for [N-]([NH3+])[O] from Thermo group additivity estimation:
group(O2s-HN) + group(N5sc-HHHN) + group(N1sc-NO) + radical(O2sJ-N1sc).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(303) SX(303) [O-]N([NH3+])[Pt] 47.04
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.23 21.93 17.94 25.60 33.48 36.57
Gas phase thermo for N[N]OO from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsH) + group(N3s-HNO) + group(N3s-N3sHH) +
radical(N3sJ-NO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(304) SX(304) NN(OO)[Pt] 63.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.73 23.11 17.56 24.22 31.34 34.30
Gas phase thermo for NN(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(305) SX(305) [O-]N([NH2+][Pt])O 63.04
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.92 21.29 16.74 24.92 34.17 37.67
Gas phase thermo for O[NH2+][N-][O] from Thermo group additivity estimation:
group(O2s-HN5sc) + group(O2s-HN) + group(N5sc-HHNO) + group(N1sc-NO) +
radical(O2sJ-N1sc). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(306) SX(306) [O-]N([NH2+]O)[Pt] 63.04
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.56 69.81 18.66 24.03 30.53 32.90
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsH) +
group(N3s-HNO) + group(N3s-N3sHH) + radical(N3sJ-NO)
 S(307) S(307) N[N]OO 63.04
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.41 69.17 17.50 23.32 31.29 33.98
Thermo group additivity estimation: group(O2s-HN5sc) + group(O2s-HN) +
group(N5sc-HHNO) + group(N1sc-NO) + radical(O2sJ-N1sc)
 S(308) S(308) O[NH2+][N-][O] 63.04
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.08 31.33 20.30 29.68 38.14 41.54
Gas phase thermo for N[N]OOO from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsOs) + group(O2s-OsH) + group(N3s-HNO) +
group(N3s-N3sHH) + radical(N3sJ-NO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(309) SX(309) NN(OOO)[Pt] 79.04
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.82 29.77 21.43 29.43 37.52 40.35
Gas phase thermo for OON([O])N from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(310) SX(310) [O-]N([NH2+][Pt])OO 79.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.16 27.58 20.04 30.10 40.88 44.31
Gas phase thermo for [O][N-][NH2+]OO from Thermo group additivity estimation:
group(O2s-ON) + group(O2s-OsH) + group(O2s-HN) + group(N5sc-HHNO) + group(N1sc-
NO) + radical(O2sJ-N1sc). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(311) SX(311) [O-]N([NH2+]OO)[Pt] 79.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.03 18.71 14.31 19.55 24.58 26.68
Gas phase thermo for HNNOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(312) SX(312) [Pt]NN([Pt])O 46.03
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.10 24.06 11.06 14.97 19.89 21.84
Gas phase thermo for HNNO from Thermo library: NitrogenCurran. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 HN2OX(313) HN2OX(313) [Pt]ON=N 45.02
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.59 28.46 12.03 16.79 22.05 24.37
Gas phase thermo for HNNOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((NRO)*)
 HNNOH(314) HNNOH(314) ON=N.[Pt] 46.03
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.20 77.05 20.75 26.05 31.28 33.24
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH) + radical(ROOJ) +
radical(NHJ_N3s)
 S(315) S(315) [O]ON(O)[NH] 78.03
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.07 76.98 20.00 25.57 31.65 33.73
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HNO) + group(N3s-HNO) + radical(ROOJ) + radical(N3sJ-
NO)
 S(316) S(316) O[N]NO[O] 78.03
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.65 62.73 13.95 18.48 24.70 27.41
Thermo group additivity estimation: group(O2s-HN3s) + group(N3s-HNO) +
group(N3s-N3sHH) + radical(NHJ_N3s)
 H3N2O(317) H3N2O(317) [NH]NO 47.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.74 29.10 19.27 27.11 34.64 37.40
Gas phase thermo for O[N]NO[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HNO) +
group(N3s-HNO) + radical(ROOJ) + radical(N3sJ-NO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(318) SX(318) [Pt]OONN([Pt])O 78.03
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.87 29.17 20.03 27.59 34.30 36.89
Gas phase thermo for [O]ON(O)[NH] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(ROOJ) + radical(NHJ_N3s). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(319) SX(319) [Pt]OON(N[Pt])O 78.03
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.68 14.85 13.20 20.07 27.66 31.08
Gas phase thermo for [NH]NO from Thermo group additivity estimation:
group(O2s-HN3s) + group(N3s-HNO) + group(N3s-N3sHH) + radical(NHJ_N3s).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(320) SX(320) ONN[Pt] 47.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.27 22.21 17.43 25.43 33.42 36.42
Gas phase thermo for ON[N]O from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HNO) + group(N3s-HNO) +
radical(N3sJ-NO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(321) SX(321) ONN([Pt])O 63.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.14 20.91 18.19 25.91 33.08 35.91
Gas phase thermo for [NH]N(O)O from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(NHJ_N3s). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(322) SX(322) [Pt]NN(O)O 63.04
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.19 68.79 18.94 24.31 30.17 32.22
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-NOO) + group(N3s-N3sHH) + radical(NHJ_N3s)
 S(323) S(323) [NH]N(O)O 63.04
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.06 70.09 18.19 23.83 30.52 32.73
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-HNO) + group(N3s-HNO) + radical(N3sJ-NO)
 S(324) S(324) ON[N]O 63.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.35 28.88 21.30 30.64 39.60 42.47
Gas phase thermo for O[N]NOO from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HNO) +
group(N3s-HNO) + radical(N3sJ-NO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(325) SX(325) OONN([Pt])O 79.04
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.23 28.95 22.05 31.12 39.25 41.96
Gas phase thermo for OON(O)[NH] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-NOO) +
group(N3s-N3sHH) + radical(NHJ_N3s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(326) SX(326) ON(OO)N[Pt] 79.04
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.22 48.29 6.99 7.28 8.11 8.52
Thermo library: primaryNS
 N2(T)(327) N2(T)(327) [N]=[N] 28.01
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.08 67.48 14.72 17.36 21.24 23.12
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(N3d-NO) + group(N3d-N3dH) + radical(ROOJ)
 HN2O2(328) HN2O2(328) [O]ON=N 61.02
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.12 57.35 13.74 16.29 20.19 21.72
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-OsH) +
group(N5dc-HNO) + missing(N1dc-N5dc) + radical(ROOJ)
 HN2O2(329) HN2O2(329) [N-]=[NH+]O[O] 61.02
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.67 56.28 9.40 11.54 15.06 16.88
Thermo library: primaryNS
 H2N2(330) H2N2(330) [N]N 30.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
91.56 57.48 9.64 12.01 15.44 16.99
Thermo library: primaryNS
 H2N2(331) H2N2(331) [NH][NH] 30.03
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.66 52.09 8.60 10.44 14.64 16.84
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2N2(332) H2N2(332) [N-]=[NH2+] 30.03
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.07 46.82 10.53 14.40 19.07 20.77
Thermo group additivity estimation: group(O2s-HN5dc) + group(N5dc-HNO) +
missing(N1dc-N5dc)
 H2N2O(333) H2N2O(333) [N-]=[NH+]O 46.03
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.30 39.14 12.12 14.20 15.42 14.97
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-HN5dc) +
group(O2s-OsH) + missing(N5dc-N1dcO2sO2s) + missing(N1dc-N5dc) + radical(ROOJ)
 HN2O3(334) HN2O3(334) [O]O[N+](=[N-])O 77.02
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.35 49.35 11.48 13.20 15.47 16.30
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-OsH) +
missing(O0sc-N5dc) + missing(N5dc-N3dO0scO2s) + group(N3d-HN) + radical(ROOJ)
 HN2O3(335) HN2O3(335) [O-][N+](=N)O[O] 77.02
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.07 73.82 17.34 20.81 25.87 28.26
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
missing(O0sc-N5dc) + group(N5dc-HNO) + group(N3d-NO) + radical(ROOJ)
 HN2O3(336) HN2O3(336) [O-][NH+]=NO[O] 77.02
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.81 79.25 19.17 23.30 26.85 28.28
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsOs) +
group(O2s-OsH) + group(N3d-NO) + group(N3d-N3dH) + radical(N3dJ_N3d)
 HN2O3(337) HN2O3(337) OOON=[N] 77.02
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.54 36.65 11.81 15.00 16.80 15.93
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-HN5dc) +
group(O2s-OsH) + missing(N5dc-N1dcO2sO2s) + missing(N1dc-N5dc) +
radical(O2sJ-N5sdtc)
 HN2O3(338) HN2O3(338) OO[N+](=[N-])[O] 77.02
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.41 79.21 21.05 28.08 35.18 37.86
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsOs) +
group(O2s-OsH) + group(N3s-HNO) + group(N3s-N3sHH) + radical(N3sJ-NO)
 S(339) S(339) N[N]OOO 79.04
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.39 75.13 18.77 25.84 35.98 39.79
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsH) +
missing(O0sc-N3s) + group(N5sc-HHNO) + group(N3s-HNO) + radical(ROOJ)
 S(340) S(340) [O-]N[NH2+]O[O] 79.04
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.58 80.53 20.35 25.27 32.78 36.71
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsH) +
missing(O0sc-N3s) + group(N5sc-HHHN) + group(N3s-NOO) + radical(ROOJ)
 S(341) S(341) [O-]N([NH3+])O[O] 79.04
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.49 75.46 20.80 28.50 38.01 40.62
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsH) +
group(O2s-HN) + group(N5sc-HHNO) + group(N1sc-NO) + radical(O2sJ-N1sc)
 S(342) S(342) [O][N-][NH2+]OO 79.04
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.83 75.11 20.62 27.88 36.26 38.85
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HNO) + group(N3s-HNO) + radical(ROOJ)
 S(343) S(343) ONNO[O] 79.04
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.10 76.83 22.79 29.55 36.30 38.29
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-NOO) + group(N3s-N3sHH) + radical(NHJ_N3s)
 S(344) S(344) OON(O)[NH] 79.04
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.98 76.76 22.05 29.05 36.71 38.77
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HNO) + group(N3s-HNO) + radical(N3sJ-NO)
 S(345) S(345) O[N]NOO 79.04
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.98 67.26 16.72 20.93 26.16 28.20
Thermo group additivity estimation: group(O2s-OsN3d) + group(O2s-OsH) +
group(N3d-NO) + group(N3d-N3dH)
 S(346) S(346) OON=N 62.03
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.03 57.13 15.74 19.85 25.19 26.77
Thermo group additivity estimation: group(O2s-OsN5dc) + group(O2s-OsH) +
group(N5dc-HNO) + missing(N1dc-N5dc)
 S(347) S(347) [N-]=[NH+]OO 62.03
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.92 70.51 16.57 19.91 24.91 27.09
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s) + radical(NHJ_O)
 S(348) S(348) [NH]ON[O] 62.03
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.19 70.64 17.54 21.73 26.78 28.64
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(N3s-HOO) + group(N3s-OsHH) + radical(N3sJ-OO) + radical(NHJ_O)
 S(349) S(349) [NH]O[N]O 62.03
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.13 67.44 15.84 19.20 22.60 23.85
Thermo group additivity estimation: group(O2s-N3sdN3sd) + missing(O2d-N3d) +
group(N3s-OsHH) + group(N3dOd-O) + radical(NHJ_O)
 HN2O2(350) HN2O2(350) [NH]ON=O 61.02
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.29 32.51 19.30 24.25 29.14 30.87
Gas phase thermo for NON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + missing(O2d-N3d) + group(N3s-OsHH) + group(N3dOd-O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(351) SX(351) NON(O[Pt])[Pt] 62.03
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.16 37.12 19.15 24.49 31.10 33.99
Gas phase thermo for NON[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(352) SX(352) NONO[Pt] 63.04
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.84 43.62 23.14 29.76 36.19 38.89
Gas phase thermo for NON(O)[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
group(N3s-OsHH) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(353) SX(353) NON(O[Pt])O 79.04
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.96 56.66 8.01 8.52 10.54 12.07
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(O2sJ-N3s) + radical(NHJ_O)
 HNO(354) HNO(354) [NH][O] 31.01
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.24 55.78 9.30 11.53 16.00 17.91
Thermo library: thermo_DFT_CCSDTF12_BAC
 HNOHJ(355) HNOHJ(355) [NH]O 32.02
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.75 71.80 15.52 19.68 24.33 26.93
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsOs) +
group(O2s-OsH) + missing(N3s-O2sHH) + radical(ROOJ)
 H2NO3(356) H2NO3(356) NOO[O] 64.02
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.12 69.26 14.33 18.87 25.71 28.58
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsH) +
missing(O0sc-N5sc) + group(N5sc-HHOO) + radical(ROOJ)
 H2NO3(357) H2NO3(357) [O-][NH2+]O[O] 64.02
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.68 -18.10 -0.77 2.56 7.65 8.44
Thermo group additivity estimation: missing(O0sc-N5sc) + group(N3s-CsCsCs)
 H3NO(358) H3NO(358) [O-][NH3+] 33.03
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.53 65.35 16.31 19.85 25.97 28.61
Thermo group additivity estimation: missing(O0sc-N5sc) + missing(O2d-N3d) +
group(N5sc-HHNO) + group(N3dOd-N5sdtc)
 S(359) S(359) [O-][NH2+]N=O 62.03
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.48 76.42 22.39 29.02 36.77 39.10
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsNH2) +
group(O2s-HN3s) + group(N3s-HOO) + missing(N3s-O2sHH) + radical(N3sJ-OO)
 S(360) S(360) NOO[N]O 79.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.01 76.42 19.85 25.77 34.36 37.88
Thermo group additivity estimation: group(O2s-NN) + group(O2s-HN3s) +
missing(O0sc-N5sc) + group(N5sc-HHOO) + group(N3s-HOO) + radical(N3sJ-OO)
 S(361) S(361) [O-][NH2+]O[N]O 79.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.19 75.40 20.13 25.62 33.36 36.73
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
missing(O0sc-N5sc) + group(N5sc-HHNO) + group(N3s-NOO) + radical(O2sJ-N3sO2s)
 S(362) S(362) [O]N([NH2+][O-])O 79.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.06 62.76 13.05 17.22 23.95 27.02
Thermo group additivity estimation: group(O2s-HN5sc) + missing(O0sc-N5sc) +
group(N5sc-HHOO)
 H3NO2(363) H3NO2(363) [O-][NH2+]O 49.03
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.22 73.34 18.06 22.92 29.41 32.18
Thermo group additivity estimation: group(O2s-NN) + missing(O0sc-N5dc) +
missing(O2d-N5dc) + group(N3s-OsHH) + group(N5dc-OdO0scO)
 S(364) S(364) [O-][N+](=O)ON 78.03
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.50 71.12 16.35 21.96 30.13 33.49
Thermo group additivity estimation: missing(O0sc-N5sc) + missing(O0sc-N5dc) +
missing(O2d-N5dc) + group(N5sc-HHNO) + group(N5dc-OdO0scN)
 S(365) S(365) [O-][NH2+][N+](=O)[O-] 78.03
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.14 77.31 20.34 24.55 30.92 32.87
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsNH2) +
group(O2s-HN3s) + group(N3s-HOO) + missing(N3s-O2sHH) + radical(O2sJ-N3sO2s) +
radical(N3sJ-OO)
 S(366) S(366) NOO[N][O] 78.03
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.67 77.02 19.91 23.24 27.56 29.82
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3sO2s)
 S(367) S(367) NON([O])[O] 78.03
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.66 77.31 17.77 21.32 28.51 31.63
Thermo group additivity estimation: group(O2s-NN) + group(O2s-HN3s) +
missing(O0sc-N5sc) + group(N5sc-HHOO) + group(N3s-HOO) + radical(O2sJ-N3sO2s) +
radical(N3sJ-OO)
 S(368) S(368) [O-][NH2+]O[N][O] 78.03
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.84 76.29 18.05 21.20 27.49 30.50
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
missing(O0sc-N5sc) + group(N5sc-HHNO) + group(N3s-NOO) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3sO2s)
 S(369) S(369) [O]N([NH2+][O-])[O] 78.03
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.95 73.21 18.14 23.26 30.17 33.08
Thermo group additivity estimation: group(O2s-NN) + missing(O0sc-N5sc) +
missing(O2d-N3d) + group(N5sc-HHOO) + group(N3dOd-O)
 S(370) S(370) [O-][NH2+]ON=O 78.03
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.76 62.87 16.41 21.16 27.84 30.90
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(N3s-OsHH) +
group(N3s-OsHH)
 NON(371) NON(371) NON 48.05
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.08 59.30 13.33 18.75 27.47 31.63
Thermo group additivity estimation: missing(O0sc-N5sc) + group(N5sc-HHNO) +
group(N3s-HHN)
 H4N2O(372) H4N2O(372) [O-][NH2+]N 48.05
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.06 76.72 22.38 29.89 38.87 42.12
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsNH2) +
group(O2s-OsOs) + missing(N3s-O2sHH) + missing(N3s-O2sHH)
 NOOON(373) NOOON(373) NOOON 80.04
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.43 75.56 21.18 29.11 40.21 43.79
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsNH2) +
missing(O0sc-N5sc) + group(N5sc-HHOO) + missing(N3s-O2sHH)
 S(374) S(374) [O-][NH2+]OON 80.04
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.02 69.04 16.35 22.40 30.67 33.65
Thermo group additivity estimation: group(O2s-ON) + group(O2s-OsH) +
missing(O0sc-N5sc) + group(N5sc-HHOO)
 H3NO3(375) H3NO3(375) [O-][NH2+]OO 65.03
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.48 69.52 17.23 22.84 31.89 36.14
Thermo group additivity estimation: group(O2s-NN) + missing(O0sc-N5sc) +
group(N5sc-HHOO) + group(N3s-OsHH)
 S(376) S(376) [O-][NH2+]ON 64.04
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.16 64.53 15.75 21.97 32.97 38.19
Thermo group additivity estimation: missing(O0sc-N5sc) + missing(O0sc-N5sc) +
group(N5sc-HHNO) + group(N5sc-HHNO)
 S(377) S(377) [O-][NH2+][NH2+][O-] 64.04
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.66 71.30 14.09 17.23 20.89 22.87
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsOs) +
group(O2s-OsH) + missing(N3s-O2sHH) + radical(ROOJ) + radical(NHJ_O)
 HNO3(378) HNO3(378) [NH]OO[O] 63.01
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.41 62.66 15.41 21.16 28.88 31.99
Thermo group additivity estimation: group(O2s-HN3s) + group(N3s-HNO) +
group(N3s-N3sHH)
 NNO(379) NNO(379) NNO 48.05
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.75 77.67 20.60 24.66 29.24 31.03
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-NOO) + group(N3s-HNO) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3s)
 S(380) S(380) [O]NN(O)[O] 78.03
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.92 77.01 20.52 25.26 29.93 32.02
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s) +
radical(NHJ_O)
 S(381) S(381) [NH]ON(O)[O] 78.03
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.55 77.90 20.66 25.17 31.02 32.81
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-HOO) + group(N3s-HOO) + radical(O2sJ-N3sO2s) +
radical(N3sJ-OO)
 S(382) S(382) [O]NO[N]O 78.03
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.39 75.92 20.94 26.63 33.24 35.10
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsNH2) +
group(O2s-HN3s) + group(N3s-HOO) + missing(N3s-O2sHH) + radical(N3sJ-OO) +
radical(NHJ_O)
 S(383) S(383) [NH]OO[N]O 78.03
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.83 73.81 21.05 27.04 32.80 34.21
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
missing(O2d-N3d) + group(N3s-HOO) + group(N3dOd-O)
 S(384) S(384) ONON=O 78.03
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.12 72.84 16.60 20.51 25.89 28.16
Thermo group additivity estimation: group(O2s-NN) + missing(O0sc-N5dc) +
missing(O2d-N5dc) + group(N3s-OsHH) + group(N5dc-OdO0scO) + radical(NHJ_O)
 HN2O3(385) HN2O3(385) [O-][N+](=O)O[NH] 77.02
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.40 77.18 18.52 20.27 23.34 24.83
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-NOO) + group(N3s-HNO) + radical(O2sJ-N3s) +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s)
 HN2O3(386) HN2O3(386) [O]NN([O])[O] 77.02
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.57 76.52 18.44 20.85 24.04 25.81
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-OOO) + group(N3s-OsHH) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3sO2s) + radical(NHJ_O)
 HN2O3(387) HN2O3(387) [NH]ON([O])[O] 77.02
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.20 78.79 18.57 20.78 25.13 26.59
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(O2s-HN3s) +
group(O2s-HN3s) + group(N3s-HOO) + group(N3s-HOO) + radical(O2sJ-N3sO2s) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO)
 HN2O3(388) HN2O3(388) [O]NO[N][O] 77.02
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.04 76.81 18.87 22.16 27.40 28.85
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsNH2) +
group(O2s-HN3s) + group(N3s-HOO) + missing(N3s-O2sHH) + radical(O2sJ-N3sO2s) +
radical(NHJ_O) + radical(N3sJ-OO)
 HN2O3(389) HN2O3(389) [NH]OO[N][O] 77.02
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.00 73.60 19.86 23.86 28.61 29.88
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsN3d) +
missing(O2d-N3d) + missing(N3s-O2sHH) + group(N3dOd-O) + radical(NHJ_O)
 HN2O3(390) HN2O3(390) [NH]OON=O 77.02
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.66 62.37 14.93 18.80 24.28 26.89
Thermo group additivity estimation: group(O2s-N3sdN3sd) + group(N3s-OsHH) +
group(N3s-OsHH) + radical(NHJ_O)
 H3N2O(391) H3N2O(391) [NH]ON 47.04
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.97 77.60 20.90 27.52 35.31 38.12
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsNH2) +
group(O2s-OsOs) + missing(N3s-O2sHH) + missing(N3s-O2sHH) + radical(NHJ_O)
 S(392) S(392) [NH]OOON 79.04
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.21 76.30 21.45 27.20 34.89 37.58
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-OsNH2) +
group(O2s-HN3s) + group(N3s-HOO) + missing(N3s-O2sHH) + radical(O2sJ-N3sO2s)
 S(393) S(393) NOON[O] 79.04
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.25 69.11 16.74 21.24 26.55 28.46
Thermo group additivity estimation: group(O2s-OsN3s) + group(O2s-HN3s) +
group(O2s-OsH) + group(N3s-HOO) + radical(ROOJ)
 H2NO3(394) H2NO3(394) [O]ONO 64.02
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.56 71.08 16.07 20.83 25.75 27.98
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsOs) +
group(O2s-OsH) + missing(N3s-O2sHH) + radical(NHJ_O)
 H2NO3(395) H2NO3(395) [NH]OOO 64.02
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.12 68.20 18.48 23.54 30.47 33.24
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsNH2) +
missing(N3s-O2sHH) + missing(N3s-O2sHH) + radical(NHJ_O)
 S(396) S(396) [NH]OON 63.04
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.38 69.02 15.74 20.47 28.32 32.13
Thermo group additivity estimation: group(O2s-NN) + missing(O0sc-N5sc) +
group(N5sc-HHOO) + group(N3s-OsHH) + radical(NHJ_O)
 S(397) S(397) [O-][NH2+]O[NH] 63.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.18 71.27 17.76 22.61 28.76 31.21
Thermo group additivity estimation: group(O2s-HN3s) + missing(O0sc-N5sc) +
group(N5sc-HHNO) + group(N3s-HNO) + radical(O2sJ-N3s(N5sdcO0sc))
 S(398) S(398) [O-][NH2+]N[O] 63.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.28 69.07 16.65 20.16 24.55 26.89
Thermo group additivity estimation: group(O2s-HN3s) + group(O2s-HN3s) +
group(N3s-HNO) + group(N3s-HNO) + radical(O2sJ-N3s) + radical(O2sJ-N3s)
 S(399) S(399) [O]NN[O] 62.03
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.02 67.70 17.04 21.12 26.96 29.22
Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsNH2) +
missing(N3s-O2sHH) + missing(N3s-O2sHH) + radical(NHJ_O) + radical(NHJ_O)
 S(400) S(400) [NH]OO[NH] 62.03
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.22 14.90 10.83 14.94 19.72 21.74
Gas phase thermo for HNO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(401) SX(401) [Pt]O[NH+]([Pt])[O-] 47.01
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.63 8.78 7.28 10.08 13.54 15.72
Gas phase thermo for [NH][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3s) + radical(NHJ_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 HNOX(402) HNOX(402) [O-][NH+]=[Pt] 31.01
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.28 60.49 10.71 14.49 20.37 22.90
Thermo group additivity estimation: group(O2s-HN5sc) + missing(O0sc-N5sc) +
group(N5sc-HHOO) + radical(O2sJ-N5sdtc)
 H2NO2(403) H2NO2(403) [O-][NH2+][O] 48.02
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.47 33.45 17.34 24.18 32.67 35.80
Gas phase thermo for [O-][NH+]([O])N from Thermo group additivity estimation:
group(O2s-HN5sc) + missing(O0sc-N5sc) + group(N5sc-HNOO) + group(N3s-HHN) +
radical(O2sJ-N5sdtc). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(404) SX(404) [O-][NH+](O[Pt])N 63.04
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.31 23.13 17.30 23.86 31.45 34.75
Gas phase thermo for NON[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(405) SX(405) [O-][NH+](ON)[Pt] 63.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.42 26.60 11.84 16.67 23.02 25.79
Gas phase thermo for [O-][NH2+][O] from Thermo group additivity estimation:
group(O2s-HN5sc) + missing(O0sc-N5sc) + group(N5sc-HHOO) + radical(O2sJ-N5sdtc).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(406) SX(406) [O-][NH2+]O[Pt] 48.02
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.58 16.44 12.66 17.20 21.72 24.08
Gas phase thermo for [O]NO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(407) SX(407) [O-][NH+]([Pt])O 48.02
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.52 21.90 15.92 21.99 28.50 31.02
Gas phase thermo for OON[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(N-*R2)
 SX(408) SX(408) [O-][NH+](OO)[Pt] 64.02
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.85 26.82 18.23 24.24 29.83 31.69
Gas phase thermo for [O]NON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HOO) +
group(N3dOd-O) + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(409) SX(409) [O-][NH+](ON=O)[Pt] 77.02
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.71 33.16 16.66 22.67 27.70 30.17
Gas phase thermo for [O-][NH+](O[N])[O] from Thermo group additivity estimation:
group(O2s-NN) + group(O2s-HN5sc) + missing(O0sc-N5sc) + group(N5sc-HOOO) +
group(N3s-OsHH) + radical(O2sJ-N5sdtc) + radical(NJ2_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(410) SX(410) [O-][NH+](O[Pt])ON=[Pt] 77.02
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.24 34.67 17.81 23.39 29.08 30.96
Gas phase thermo for [N]OON[O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsNH2) + group(O2s-HN3s) + group(N3s-HOO) +
missing(N3s-O2sHH) + radical(O2sJ-N3sO2s) + radical(NJ2_O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(411) SX(411) [Pt]=NOO[NH+]([Pt])[O-] 77.02
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.33 67.34 16.22 22.00 30.05 32.90
Thermo group additivity estimation: group(O2s-HN5sc) + missing(O0sc-N5sc) +
group(N5sc-HNOO) + group(N3s-HHN) + radical(O2sJ-N5sdtc)
 S(412) S(412) [O-][NH+]([O])N 63.04
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.68 74.79 20.31 26.40 33.66 36.71
Thermo group additivity estimation: group(O2s-NN) + group(O2s-HN5sc) +
missing(O0sc-N5sc) + group(N5sc-HOOO) + group(N3s-OsHH) + radical(O2sJ-N5sdtc)
 S(413) S(413) [O-][NH+](ON)[O] 79.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.74 76.29 18.88 23.94 32.50 36.31
Thermo group additivity estimation: group(O2s-NN) + group(O2s-HN3s) +
missing(O0sc-N5sc) + group(N5sc-HHOO) + group(N3s-HOO) + radical(O2sJ-N3sO2s)
 S(414) S(414) [O-][NH2+]ON[O] 79.04
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.41 73.95 18.64 25.25 35.49 39.53
Thermo group additivity estimation: group(O2s-HN5sc) + missing(O0sc-N5sc) +
missing(O0sc-N5sc) + group(N5sc-HNOO) + group(N5sc-HHNO) + radical(O2sJ-N5sdtc)
 S(415) S(415) [O-][NH2+][NH+]([O])[O-] 79.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.61 22.77 16.19 21.25 27.45 30.08
Gas phase thermo for NO[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 SX(417) SX(417) [O-][N+](=[Pt])ON 62.03
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.60 22.91 14.81 19.38 24.50 26.34
Gas phase thermo for OO[N][O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 HNO3X(418) HNO3X(418) [O-][N+](=[Pt])OO 63.01
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.08 26.46 17.12 21.62 25.85 27.01
Gas phase thermo for [O][N]ON=O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + missing(O2d-N3d) + group(N3s-HOO) +
group(N3dOd-O) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 N2O3X(419) N2O3X(419) [O-][N+](=[Pt])ON=O 76.01
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.17 35.68 16.69 20.80 25.08 26.28
Gas phase thermo for [N]OO[N][O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsNH2) + group(O2s-HN3s) + group(N3s-HOO) +
missing(N3s-O2sHH) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(NJ2_O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*R)
 SX(420) SX(420) [Pt]=NOO[N+](=[Pt])[O-] 76.01
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.35 -59.07 -1.44 2.36 6.46 5.52
Gas phase thermo for [O-][O+][N] from Thermo group additivity estimation:
group(O2s-CsCs) + missing(O0sc-O4sc) + group(N3s-CsCsCs) + radical(CsOJ) +
radical(NJ2_C). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 NO2X2(421) NO2X2(421) [O-]O[N+](=[Pt])[Pt] 46.01
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.67 8.37 6.71 8.14 9.20 10.49
Gas phase thermo for [N]=O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(O2sJ-N3s) + radical(NJ2_O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(N-*R2)
 NOX2(422) NOX2(422) [O-][N+](=[Pt])[Pt] 30.01
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.38 24.44 14.14 15.03 16.38 17.90
Gas phase thermo for [O]N([O])[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 NO3X3(423) NO3X3(423) [Pt]O[N+](O[Pt])([Pt])[O-] 62.01
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.50 23.13 12.78 15.86 19.54 21.27
Gas phase thermo for [O]O[N][O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-HN3s) + group(O2s-OsH) + group(N3s-HOO) +
radical(ROOJ) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 NO3X2(424) NO3X2(424) [O-][N+](=[Pt])OO[Pt] 62.01
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.37 20.19 14.64 20.95 27.19 30.05
Gas phase thermo for NH2NO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(425) SX(425) [Pt]O[N+]([Pt])(N)[O-] 62.03
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.58 15.42 12.05 16.64 21.27 23.09
Gas phase thermo for HNNO from Thermo library: NitrogenCurran. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(426) SX(426) [O-][N+](=[Pt])N[Pt] 45.02
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.11 28.04 16.87 19.42 22.32 23.98
Gas phase thermo for [NH]N([O])[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(NHJ_N3s). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(427) SX(427) [Pt]N[N+](O[Pt])([Pt])[O-] 61.02
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.52 23.65 14.72 18.87 23.92 26.06
Gas phase thermo for [NH]O[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(NHJ_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(428) SX(428) [O-][N+](=[Pt])ON[Pt] 61.02
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.87 30.91 17.81 22.41 28.08 30.28
Gas phase thermo for [O]NO[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HOO) +
group(N3s-HOO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(429) SX(429) [O-][N+](=[Pt])ONO[Pt] 77.02
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.71 28.93 18.17 23.70 30.52 32.48
Gas phase thermo for [NH]OO[N][O] from Thermo group additivity estimation:
group(O2s-OsN3s) + group(O2s-OsNH2) + group(O2s-HN3s) + group(N3s-HOO) +
missing(N3s-O2sHH) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(NHJ_O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(430) SX(430) [Pt]NOO[N+](=[Pt])[O-] 77.02
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.19 24.43 15.41 19.22 23.20 25.30
Gas phase thermo for [O]N[N][O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HNO) + group(N3s-HNO) +
radical(O2sJ-N3s) + radical(O2sJ-N3s) + radical(N3sJ-NO). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N-*R2)
 SX(431) SX(431) [O-][N+](=[Pt])NO[Pt] 61.02
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.38 30.26 17.59 19.24 19.57 20.72
Gas phase thermo for [O][N][N][O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HNO) + group(N3s-HNO) +
radical(O2sJ-N3s) + radical(O2sJ-N3s) + radical(N3sJ-NO) + radical(N3sJ-NO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(432) SX(432) [O-][N+](=[Pt])N(O[Pt])[Pt] 60.01
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.49 24.93 15.96 18.63 20.50 20.85
Gas phase thermo for [N]N([O])[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) + group(N3s-N3sHH) +
radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(NJ2_C). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(N-*RN-*R)
 SX(433) SX(433) [O-][N+](N=[Pt])(O[Pt])[Pt] 60.01
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.26 36.51 20.05 21.74 22.88 23.81
Gas phase thermo for [O][N]N([O])[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) +
group(N3s-HNO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3s)
+ radical(N3sJ-NO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(434) SX(434) [Pt]ON([N+](O[Pt])([Pt])[O-])[Pt] 76.01
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.20 43.00 19.45 20.85 24.12 24.93
Gas phase thermo for [O][N]O[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HOO) +
group(N3s-HOO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO)
+ radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N=*O-*)
 SX(435) SX(435) [O-][N+](=[Pt])ON(O[Pt])[Pt] 76.01
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.80 32.72 19.44 22.17 23.53 24.65
Gas phase thermo for [N]ON([O])[O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-OOO) +
group(N3s-OsHH) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(NJ2_O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(436) SX(436) [O-][N+](O[Pt])(ON=[Pt])[Pt] 76.01
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.97 30.40 13.30 15.90 18.61 19.83
Gas phase thermo for [N]O[N][O] from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(N3s-HOO) + group(N3s-OsHH) +
radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(NJ2_O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(N=*R)
 SX(437) SX(437) [Pt]=NO[N+](=[Pt])[O-] 60.01
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.66 31.65 19.27 23.86 27.72 29.54
Gas phase thermo for [O][N]N(O)[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) +
group(N3s-HNO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3s) + radical(N3sJ-NO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(438) SX(438) [O-][N+](=[Pt])N(O[Pt])O 77.02
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.14 31.04 18.81 24.14 30.08 31.76
Gas phase thermo for [O][N]O[N]O from Thermo group additivity estimation:
group(O2s-N3sdN3sd) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-HOO) +
group(N3s-HOO) + radical(O2sJ-N3sO2s) + radical(N3sJ-OO) + radical(N3sJ-OO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*R2)
 SX(439) SX(439) [O-][N+](=[Pt])ON([Pt])O 77.02
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.26 36.51 20.05 21.74 22.88 23.81
Gas phase thermo for [O][N]N([O])[O] from Thermo group additivity estimation:
group(O2s-HN3s) + group(O2s-HN3s) + group(O2s-HN3s) + group(N3s-NOO) +
group(N3s-HNO) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3sO2s) + radical(O2sJ-N3s)
+ radical(N3sJ-NO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(N-*RN-*R)
 SX(440) SX(440) [O-][N+]([N+](=[Pt])[O-])(O[Pt])[Pt] 76.01

Reactions (1699)

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Reaction List:

IndexReactionFamily
1. X(1) + X(1) + H2(8) ⇔ HX(9) + HX(9) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.046, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -12.88
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = -4.19
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: H2(8), HX(9); X(1), HX(9); X(1), HX(9); X(1)+X(1)+H2(8)=HX(9)+HX(9) 4.600e-02 0.000 0.000 STICK
3. X(1) + X(1) + CH4(11) ⇔ HX(9) + CH3X(12) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0009, n=0, Ea=(72000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 9.26
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(11), CH3X(12); X(1), HX(9); X(1), HX(9); X(1)+X(1)+CH4(11)=HX(9)+CH3X(12) 9.000e-04 0.000 17.208 STICK
4. X(1) + OX(10) + CH4(11) ⇔ HOX(13) + CH3X(12) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+8.6+9.5+9.9
SurfaceArrhenius(A=(5e+18,'cm^5/(mol^2*s)'), n=0.7, Ea=(42000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 3.20
S298 (cal/mol*K) = -25.23
G298 (kcal/mol) = 10.71
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(11), CH3X(12); X(1), HOX(13); OX(10), HOX(13); X(1)+OX(10)+CH4(11)=HOX(13)+CH3X(12) 5.000000e+18 0.700 10.038
5. X(1) + HOX(13) + CH4(11) ⇔ H2OX(14) + CH3X(12) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(10000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -18.85
S298 (cal/mol*K) = -16.84
G298 (kcal/mol) = -13.83
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(11), CH3X(12); X(1), H2OX(14); HOX(13), H2OX(14); X(1)+HOX(13)+CH4(11)=H2OX(14)+CH3X(12) 1.000e+00 0.000 2.390 STICK
7. X(1) + CO2(15) ⇔ CO2X(16) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.005, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: X(1), CO2X(16); CO2(15), CO2X(16); X(1)+CO2(15)=CO2X(16) 5.000e-03 0.000 0.000 STICK
8. X(1) + CO(17) ⇔ OCX(18) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.84, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -40.95
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -29.64
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: X(1), OCX(18); CO(17), OCX(18); X(1)+CO(17)=OCX(18) 8.400e-01 0.000 0.000 STICK
9. OX(10) + CX(19) ⇔ X(1) + OCX(18) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.6+15.6+15.6
SurfaceArrhenius(A=(3.7e+19,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -46.51
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -47.78
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CX(19), OCX(18); OX(10), X(1); OX(10)+CX(19)=X(1)+OCX(18) 3.700000e+19 0.000 0.000
10. OX(10) + OCX(18) ⇔ X(1) + CO2X(16) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+11.4+13.5+14.5
SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(117600,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 13.39
S298 (cal/mol*K) = 15.99
G298 (kcal/mol) = 8.63
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: OCX(18), CO2X(16); OX(10), X(1); OX(10)+OCX(18)=X(1)+CO2X(16) 3.700000e+21 0.000 28.107
11. HX(9) + CO2X(16) ⇔ HOX(13) + OCX(18) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+14.6+14.7+14.8
SurfaceArrhenius(A=(1e+19,'cm^2/(mol*s)'), n=0, Ea=(8400,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -10.62
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -7.17
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CO2X(16), OCX(18); HX(9), HOX(13); HX(9)+CO2X(16)=HOX(13)+OCX(18) 1.000000e+19 0.000 2.008
12. HX(9) + CH2X(20) ⇔ X(1) + CH3X(12) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.5+18.5+18.5+18.5
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -4.66
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -7.06
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH2X(20), CH3X(12); HX(9), X(1); HX(9)+CH2X(20)=X(1)+CH3X(12) 3.090000e+22 0.000 0.000
13. HX(9) + CHX(21) ⇔ X(1) + CH2X(20) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.5+18.5+18.5+18.5
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 12.67
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 12.28
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CHX(21), CH2X(20); HX(9), X(1); HX(9)+CHX(21)=X(1)+CH2X(20) 3.090000e+22 0.000 0.000
14. X(1) + CHX(21) ⇔ HX(9) + CX(19) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.5+18.5+18.5+18.5
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 12.45
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.38
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CHX(21), CX(19); X(1), HX(9); X(1)+CHX(21)=HX(9)+CX(19) 3.090000e+22 0.000 0.000
17. H2(8) + CX(19) ⇔ CH2X(20) Surface/CPOX_Pt/Deutschmann2006
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.04, n=0, Ea=(29700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -12.66
S298 (cal/mol*K) = -28.10
G298 (kcal/mol) = -4.29
! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: H2(8), CH2X(20); CX(19), CH2X(20); H2(8)+CX(19)=CH2X(20) 4.000e-02 0.000 7.098 STICK
26. X(1) + O(27) ⇔ OX(10) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -93.15
S298 (cal/mol*K) = -35.16
G298 (kcal/mol) = -82.67
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), OX(10); O(27), OX(10); X(1)+O(27)=OX(10) 1.000e+00 0.000 0.000 STICK
27. X(1) + CO(28) ⇔ OCX(18) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.5, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -174.39
S298 (cal/mol*K) = -46.18
G298 (kcal/mol) = -160.63
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), OCX(18); CO(28), OCX(18); X(1)+CO(28)=OCX(18) 5.000e-01 0.000 0.000 STICK
30. X(1) + COOH(31) ⇔ COOH_X(32) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -57.99
S298 (cal/mol*K) = -45.78
G298 (kcal/mol) = -44.35
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), COOH_X(32); COOH(31), COOH_X(32); X(1)+COOH(31)=COOH_X(32) 1.000e+00 0.000 0.000 STICK
31. HOX(13) + OCX(18) ⇔ X(1) + COOH_X(32) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.5+12.9+13.6
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(18.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 2.72
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = 3.77
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(18), COOH_X(32); HOX(13), X(1); HOX(13)+OCX(18)=X(1)+COOH_X(32) 4.000000e+19 0.000 18.700
32. HX(9) + CO2X(16) ⇔ X(1) + COOH_X(32) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+15.3+15.4+15.5
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(1.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -3.40
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CO2X(16), COOH_X(32); HX(9), X(1); HX(9)+CO2X(16)=X(1)+COOH_X(32) 4.000000e+19 0.000 1.300
33. HX(9) + COOH_X(32) ⇔ H2OX(14) + OCX(18) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+14.4+14.8+15.0
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(5.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -22.00
S298 (cal/mol*K) = 16.33
G298 (kcal/mol) = -26.87
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(32), OCX(18); HX(9), H2OX(14); HX(9)+COOH_X(32)=H2OX(14)+OCX(18) 4.000000e+19 0.000 5.400
34. OX(10) + COOH_X(32) ⇔ HOX(13) + CO2X(16) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+13.8+14.4+14.7
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(8.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 10.67
S298 (cal/mol*K) = 19.52
G298 (kcal/mol) = 4.86
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(32), CO2X(16); OX(10), HOX(13); OX(10)+COOH_X(32)=HOX(13)+CO2X(16) 4.000000e+19 0.000 8.200
35. HOX(13) + COOH_X(32) ⇔ H2OX(14) + CO2X(16) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+12.9+13.8+14.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(12.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -11.37
S298 (cal/mol*K) = 27.91
G298 (kcal/mol) = -19.69
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(32), CO2X(16); HOX(13), H2OX(14); HOX(13)+COOH_X(32)=H2OX(14)+CO2X(16) 4.000000e+19 0.000 12.400
36. X(1) + N(33) ⇔ N_X(23) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -103.37
S298 (cal/mol*K) = -34.29
G298 (kcal/mol) = -93.15
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), N_X(23); N(33), N_X(23); X(1)+N(33)=N_X(23) 1.000e+00 0.000 0.000 STICK
38. X(1) + NH(36) ⇔ NH_X(37) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -88.27
S298 (cal/mol*K) = -40.65
G298 (kcal/mol) = -76.15
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), NH_X(37); NH(36), NH_X(37); X(1)+NH(36)=NH_X(37) 1.000e+00 0.000 0.000 STICK
51. X(1) + HCN(38) ⇔ HCN_X(39) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -7.04
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 0.87
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), HCN_X(39); HCN(38), HCN_X(39); X(1)+HCN(38)=HCN_X(39) 1.000e+00 0.000 0.000 STICK
52. X(1) + CN(40) ⇔ CN_X(41) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -89.46
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -79.07
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CN_X(41); CN(40), CN_X(41); X(1)+CN(40)=CN_X(41) 1.000e+00 0.000 0.000 STICK
53. HX(9) + CN_X(41) ⇔ X(1) + HCN_X(39) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+12.7+13.7+14.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(13.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 13.10
S298 (cal/mol*K) = 7.04
G298 (kcal/mol) = 11.01
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(41), HCN_X(39); HX(9), X(1); HX(9)+CN_X(41)=X(1)+HCN_X(39) 4.000000e+19 0.000 13.200
54. HOX(13) + CN_X(41) ⇔ OX(10) + HCN_X(39) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.6+11.6+12.6
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(27.6,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 10.34
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 9.55
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(41), HCN_X(39); HOX(13), OX(10); HOX(13)+CN_X(41)=OX(10)+HCN_X(39) 4.000000e+19 0.000 27.600
55. H2OX(14) + CN_X(41) ⇔ HOX(13) + HCN_X(39) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+14.9+15.1+15.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(3.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 32.38
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = 34.10
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(41), HCN_X(39); H2OX(14), HOX(13); H2OX(14)+CN_X(41)=HOX(13)+HCN_X(39) 4.000000e+19 0.000 3.400
56. NO_X(24) + CX(19) ⇔ OX(10) + CN_X(41) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+14.6+14.9+15.1
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(4.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -3.66
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = -5.66
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CX(19), CN_X(41); NO_X(24), OX(10); NO_X(24)+CX(19)=OX(10)+CN_X(41) 4.000000e+19 0.000 4.700
57. OX(10) + CN_X(41) ⇔ N_X(23) + OCX(18) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.2+13.4+13.9
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(15.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -41.12
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -39.55
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(41), OCX(18); OX(10), N_X(23); OX(10)+CN_X(41)=N_X(23)+OCX(18) 4.000000e+19 0.000 15.400
58. X(1) + CH2O(42) ⇔ CH2O_X(43) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -19.46
G298 (kcal/mol) = -6.69
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CH2O_X(43); CH2O(42), CH2O_X(43); X(1)+CH2O(42)=CH2O_X(43) 1.000e+00 0.000 0.000 STICK
59. X(1) + HCO(44) ⇔ HCO_X(45) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -53.09
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), HCO_X(45); HCO(44), HCO_X(45); X(1)+HCO(44)=HCO_X(45) 1.000e+00 0.000 0.000 STICK
60. HX(9) + HCO_X(45) ⇔ X(1) + CH2O_X(43) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.1+12.6+13.3
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(20.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 21.28
S298 (cal/mol*K) = 14.94
G298 (kcal/mol) = 16.83
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(45), CH2O_X(43); HX(9), X(1); HX(9)+HCO_X(45)=X(1)+CH2O_X(43) 4.000000e+19 0.000 20.700
61. HOX(13) + HCO_X(45) ⇔ OX(10) + CH2O_X(43) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.8+11.1+12.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(30.9,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 18.51
S298 (cal/mol*K) = 10.52
G298 (kcal/mol) = 15.37
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(45), CH2O_X(43); HOX(13), OX(10); HOX(13)+HCO_X(45)=OX(10)+CH2O_X(43) 4.000000e+19 0.000 30.900
62. H2OX(14) + HCO_X(45) ⇔ HOX(13) + CH2O_X(43) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.6+12.9+13.6
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(18.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 40.55
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 39.92
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(45), CH2O_X(43); H2OX(14), HOX(13); H2OX(14)+HCO_X(45)=HOX(13)+CH2O_X(43) 4.000000e+19 0.000 18.300
63. HX(9) + OCX(18) ⇔ X(1) + HCO_X(45) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.9+11.1+12.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(30.8,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = 6.55
G298 (kcal/mol) = 18.13
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(18), HCO_X(45); HX(9), X(1); HX(9)+OCX(18)=X(1)+HCO_X(45) 4.000000e+19 0.000 30.800
64. HOX(13) + OCX(18) ⇔ OX(10) + HCO_X(45) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+4.8+8.4+10.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(49.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 17.31
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 16.67
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(18), HCO_X(45); HOX(13), OX(10); HOX(13)+OCX(18)=OX(10)+HCO_X(45) 4.000000e+19 0.000 49.200
65. H2OX(14) + OCX(18) ⇔ HOX(13) + HCO_X(45) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+7.6+10.3+11.6
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(36.5,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 39.36
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = 41.22
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(18), HCO_X(45); H2OX(14), HOX(13); H2OX(14)+OCX(18)=HOX(13)+HCO_X(45) 4.000000e+19 0.000 36.500
66. X(1) + C(46) ⇔ CX(19) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -158.51
S298 (cal/mol*K) = -33.97
G298 (kcal/mol) = -148.39
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CX(19); C(46), CX(19); X(1)+C(46)=CX(19) 1.000e+00 0.000 0.000 STICK
67. OCX(18) + OCX(18) ⇔ CX(19) + CO2X(16) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.0+8.6+10.3
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(48.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = 11.71
G298 (kcal/mol) = 56.41
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(18), CO2X(16); OCX(18), CX(19); OCX(18)+OCX(18)=CX(19)+CO2X(16) 4.000000e+19 0.000 48.300
68. X(1) + N2O(7) ⇔ N2O_X(47) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -6.33
S298 (cal/mol*K) = -33.34
G298 (kcal/mol) = 3.61
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), N2O_X(47); N2O(7), N2O_X(47); X(1)+N2O(7)=N2O_X(47) 1.000e+00 0.000 0.000 STICK
69. N_X(23) + NO_X(24) ⇔ X(1) + N2O_X(47) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+11.3+12.7+13.4
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(19.8,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 29.54
S298 (cal/mol*K) = 8.39
G298 (kcal/mol) = 27.04
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: NO_X(24), N2O_X(47); N_X(23), X(1); N_X(23)+NO_X(24)=X(1)+N2O_X(47) 4.000000e+19 0.000 19.800
70. X(1) + C2N2(48) ⇔ C2N2_X(49) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -0.94
S298 (cal/mol*K) = -22.92
G298 (kcal/mol) = 5.89
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), C2N2_X(49); C2N2(48), C2N2_X(49); X(1)+C2N2(48)=C2N2_X(49) 1.000e+00 0.000 0.000 STICK
71. CN_X(41) + CN_X(41) ⇔ X(1) + C2N2_X(49) Surface/Mhadeshwar_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.5+11.5+12.5
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(28.1,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 38.76
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = 36.58
! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(41), C2N2_X(49); CN_X(41), X(1); CN_X(41)+CN_X(41)=X(1)+C2N2_X(49) 4.000000e+19 0.000 28.100
75. X(1) + N2O_X(52) ⇔ OX(10) + N2_X(53) Surface/Rebrov_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.2+10.5+11.1
SurfaceArrhenius(A=(1.01e+17,'cm^2/(mol*s)'), n=0, Ea=(72200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 64.11
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 71.95
! Library reaction: Surface/Rebrov_Pt111 ! Flux pairs: N2O_X(52), OX(10); X(1), N2_X(53); X(1)+N2O_X(52)=OX(10)+N2_X(53) 1.010000e+17 0.000 17.256
76. N_X(23) + NO_X(24) ⇔ X(1) + N2O_X(52) Surface/Schneider_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.6+11.5+12.9
SurfaceArrhenius(A=(1.73e+21,'cm^2/(mol*s)'), n=0, Ea=(164998,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 42.34
S298 (cal/mol*K) = 19.20
G298 (kcal/mol) = 36.62
! Library reaction: Surface/Schneider_Pt111 ! Flux pairs: NO_X(24), N2O_X(52); N_X(23), X(1); N_X(23)+NO_X(24)=X(1)+N2O_X(52) 1.730000e+21 0.000 39.435
77. N2O_X(52) ⇔ X(1) + N2O(7) Surface/Schneider_Pt111
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.1+16.1+16.1+16.1
SurfaceArrhenius(A=(1.4e+16,'1/s'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 22.53
G298 (kcal/mol) = -13.18
! Library reaction: Surface/Schneider_Pt111 ! Flux pairs: N2O_X(52), X(1); N2O_X(52), N2O(7); N2O_X(52)=X(1)+N2O(7) 1.400000e+16 0.000 0.000
83. X(1) + X(1) + N2O(7) ⇔ N2OXX(55) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -34.82
S298 (cal/mol*K) = -43.39
G298 (kcal/mol) = -21.89
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), N2OXX(55); X(1), N2OXX(55); N2O(7), N2OXX(55); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+N2O(7)=N2OXX(55) 7.300e-02 0.201 0.000 STICK
84. X(1) + X(1) + N2O(7) ⇔ N2OXX(56) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -23.38
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -10.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), N2OXX(56); X(1), N2OXX(56); N2O(7), N2OXX(56); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+N2O(7)=N2OXX(56) 7.300e-02 0.201 0.000 STICK
85. X(1) + X(1) + N2O(7) ⇔ OX(10) + N2_X(53) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(295.29,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 70.58
S298 (cal/mol*K) = -48.85
G298 (kcal/mol) = 85.13
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: N2O(7), OX(10); N2O(7), N2_X(53); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+N2O(7)=OX(10)+N2_X(53) 1.000e-02 0.000 70.576 STICK
87. O2(2) + N2(4) ⇔ N2O2(58) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.0-14.4-8.2-5.3
Arrhenius(A=(1.11891e+20,'m^3/(mol*s)'), n=-4.51667, Ea=(400.34,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3t_N3t;YJ] for rate rule [N3t_N3t;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 397.7 to 400.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.06
S298 (cal/mol*K) = -24.75
G298 (kcal/mol) = 102.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), N2O2(58); N2(4), N2O2(58); ! Estimated using template [N3t_N3t;YJ] for rate rule [N3t_N3t;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 397.7 to 400.3 kJ/mol to match endothermicity of reaction. O2(2)+N2(4)=N2O2(58) 1.118911e+26 -4.517 95.684
90. O2(2) + N2O(7) ⇔ N2O3(60) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.8-13.3-6.6-3.2
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(354.887,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [Od_Nd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 352.1 to 354.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.16
S298 (cal/mol*K) = -22.14
G298 (kcal/mol) = 90.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), N2O3(60); N2O(7), N2O3(60); ! Estimated using template [R_R;O2b] for rate rule [Od_Nd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 352.1 to 354.9 kJ/mol to match endothermicity of reaction. O2(2)+N2O(7)=N2O3(60) 1.674057e+02 2.988 84.820
91. O2(2) + N2O(7) ⇔ N2O3(61) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-9.2-3.9-1.1
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(275.184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 267.4 to 275.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.90
S298 (cal/mol*K) = -64.74
G298 (kcal/mol) = 83.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), N2O3(61); N2O(7), N2O3(61); ! Estimated using an average for rate rule [R_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 267.4 to 275.2 kJ/mol to match endothermicity of reaction. O2(2)+N2O(7)=N2O3(61) 1.674057e+02 2.988 65.771
92. O2(2) + N2O(7) ⇔ N2O3(62) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-7.9-3.0-0.4
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(250.056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O2b] for rate rule [N1dc_R;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 247.2 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 68.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), N2O3(62); N2O(7), N2O3(62); ! Estimated using template [R_R;O2b] for rate rule [N1dc_R;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 247.2 to 250.1 kJ/mol to match endothermicity of reaction. O2(2)+N2O(7)=N2O3(62) 1.674057e+02 2.988 59.765
94. OH(30) + NOHJJ(64) ⇔ NO(5) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.08
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -95.59
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+NOHJJ(64)=NO(5)+H2O(3) 2.400000e+06 2.000 -1.190
96. N2O(7) + H2O(3) ⇔ H2N2O2(66) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.7-0.9+1.2
Arrhenius(A=(2.75748e-06,'m^3/(mol*s)'), n=3.49511, Ea=(183.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OH] for rate rule [N1dc_N5ddc;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 37.21
S298 (cal/mol*K) = -58.85
G298 (kcal/mol) = 54.75
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(3), H2N2O2(66); N2O(7), H2N2O2(66); ! Estimated using template [doublebond;H_OH] for rate rule [N1dc_N5ddc;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR N2O(7)+H2O(3)=H2N2O2(66) 2.757477e+00 3.495 43.871
97. OH(30) + NNOH(67) ⇔ N2O(7) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.02
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -102.73
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); NNOH(67), N2O(7); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+NNOH(67)=N2O(7)+H2O(3) 2.400000e+06 2.000 -1.190
98. OH(30) + ONHN(68) ⇔ N2O(7) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -121.08
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -119.24
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+ONHN(68)=N2O(7)+H2O(3) 1.904881e+06 2.000 -1.190
99. OH(30) + HNNO(69) ⇔ N2O(7) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;NH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.88
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = -94.62
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;NH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HNNO(69)=N2O(7)+H2O(3) 1.904881e+06 2.000 -1.190
102. NOHJJ(64) + NH2(34) ⇔ NO(5) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [NH2_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.78
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = -83.79
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [NH2_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation NOHJJ(64)+NH2(34)=NO(5)+NH3(6) 1.800000e+06 1.940 -1.150
104. NNOH(67) + NH2(34) ⇔ N2O(7) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.72
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -90.93
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); NNOH(67), N2O(7); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NNOH(67)+NH2(34)=N2O(7)+NH3(6) 1.800000e+06 1.940 -1.150
105. ONHN(68) + NH2(34) ⇔ N2O(7) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.78
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -107.44
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONHN(68)+NH2(34)=N2O(7)+NH3(6) 9.099451e+05 1.940 -1.150
106. HNNO(69) + NH2(34) ⇔ N2O(7) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [NH2_rad;NH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.58
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -82.82
! Template reaction: Disproportionation ! Estimated using an average for rate rule [NH2_rad;NH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+NH2(34)=N2O(7)+NH3(6) 9.099451e+05 1.940 -1.150
108. X(1) + O2(S)(72) ⇔ OX(10) + OX(10) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.9+15.1+15.7
SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(70.4377,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 9 used for AdsorbateVdW;VacantSite Exact match found for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -96.17
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -90.26
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2(S)(72), OX(10); O2(S)(72), OX(10); ! From training reaction 9 used for AdsorbateVdW;VacantSite ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2(S)(72)=OX(10)+OX(10) 3.870000e+21 0.000 16.835
109. OX(10) + NH3_X(22) ⇔ HX(9) + H2NOX(73) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.6+10.5+12.0
SurfaceArrhenius(A=(7.71735e+14,'m^2/(mol*s)'), n=0.427897, Ea=(163.959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.19
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = 37.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OX(10)+NH3_X(22)=HX(9)+H2NOX(73) 7.717352e+18 0.428 39.187
110. X(1) + X(1) + O2(S)(74) ⇔ O2_ads(71) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -40.42
G298 (kcal/mol) = -37.60
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: O2(S)(74), O2_ads(71); X(1), O2_ads(71); X(1), O2_ads(71); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+O2(S)(74)=O2_ads(71) 7.300e-02 0.201 0.000 STICK
112. X(1) + O2(S)(72) ⇔ O2_ads(71) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -50.78
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: O2(S)(72), O2_ads(71); X(1), O2_ads(71); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+O2(S)(72)=O2_ads(71) 2.000000e+19 0.000 0.000
113. X(1) + O2_ads(71) ⇔ OX(10) + O(T)XX(75) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.5+14.8+16.1
SurfaceArrhenius(A=(2.47172e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 18.23
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = 18.43
! Template reaction: Surface_Dissociation ! Flux pairs: O2_ads(71), OX(10); O2_ads(71), O(T)XX(75); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+O2_ads(71)=OX(10)+O(T)XX(75) 2.471715e+21 0.624 31.096
114. O2_ads(71) + N2(4) ⇔ N2O2X2(76) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.2, n=0, Ea=(310.461,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 308.9 to 310.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.83
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = 83.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2(4), N2O2X2(76); O2_ads(71), N2O2X2(76); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 308.9 to 310.5 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2(4)=N2O2X2(76) 2.000e-01 0.000 74.202 STICK
115. O2_ads(71) + N2O(7) ⇔ N2O3X2(77) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(239.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 234.9 to 239.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = -58.21
G298 (kcal/mol) = 73.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), N2O3X2(77); O2_ads(71), N2O3X2(77); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 234.9 to 239.8 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2O(7)=N2O3X2(77) 1.000e-01 0.000 57.323 STICK
116. O2_ads(71) + N2O(7) ⇔ N2O3X2(78) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(265.008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 263.3 to 265.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.94
S298 (cal/mol*K) = -29.61
G298 (kcal/mol) = 71.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), N2O3X2(78); O2_ads(71), N2O3X2(78); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 263.3 to 265.0 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2O(7)=N2O3X2(78) 1.000e-01 0.000 63.338 STICK
117. O2_ads(71) + N2O(7) ⇔ N2O3X2(79) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(160.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 158.4 to 160.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.86
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = 49.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), N2O3X2(79); O2_ads(71), N2O3X2(79); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 158.4 to 160.2 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2O(7)=N2O3X2(79) 1.000e-01 0.000 38.283 STICK
118. O2_ads(71) + N2O(7) ⇔ N2O3X2(80) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(185.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 178.5 to 185.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.67
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = 64.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), N2O3X2(80); O2_ads(71), N2O3X2(80); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 178.5 to 185.3 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2O(7)=N2O3X2(80) 1.000e-01 0.000 44.289 STICK
119. X(1) + O3X2(81) ⇔ OX(10) + O2_ads(71) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.5+14.8+16.1
SurfaceArrhenius(A=(2.47172e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -74.27
S298 (cal/mol*K) = -18.30
G298 (kcal/mol) = -68.81
! Template reaction: Surface_Dissociation ! Flux pairs: O3X2(81), O2_ads(71); O3X2(81), OX(10); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+O3X2(81)=OX(10)+O2_ads(71) 2.471715e+21 0.624 31.096
120. X(1) + H2NOX(73) ⇔ OX(10) + NH2_X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.8+13.2+13.9
SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(83,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.55
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -23.88
! Template reaction: Surface_Dissociation ! Flux pairs: H2NOX(73), NH2_X(35); H2NOX(73), OX(10); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+H2NOX(73)=OX(10)+NH2_X(35) 1.290000e+20 0.000 19.837
121. HX(9) + H4N2X(82) ⇔ NH2_X(35) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.6+16.2+16.5
SurfaceArrhenius(A=(1.8974e+17,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -25.95
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -24.35
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H4N2X(82)=NH2_X(35)+NH3_X(22) 1.897396e+21 0.069 8.789
123. X(1) + X(1) + NH2NH2(83) ⇔ NH2_X(35) + NH2_X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.21
S298 (cal/mol*K) = -47.08
G298 (kcal/mol) = -27.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NH2NH2(83), NH2_X(35); NH2NH2(83), NH2_X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NH2NH2(83)=NH2_X(35)+NH2_X(35) 3.046e-02 0.077 4.500 STICK
124. X(1) + H4N2X(82) ⇔ NH2_X(35) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66578,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 29 X_4 + H4N2X-2 <=> NH2_X + H2NX in Surface_Dissociation_vdW/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation_vdW metal: None facet: None site: None""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -10.30
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H4N2X(82), NH2_X(35); H4N2X(82), NH2_X(35); ! Matched reaction 29 X_4 + H4N2X-2 <=> NH2_X + H2NX in Surface_Dissociation_vdW/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! facet: None ! site: None X(1)+H4N2X(82)=NH2_X(35)+NH2_X(35) 6.610000e+17 1.589 15.913
125. N2(4) + HX(9) ⇔ HN2X(84) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(122.156,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 118.7 to 122.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.38
S298 (cal/mol*K) = -36.64
G298 (kcal/mol) = 39.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2(4), HN2X(84); HX(9), HN2X(84); ! Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 118.7 to 122.2 kJ/mol to match endothermicity of reaction. N2(4)+HX(9)=HN2X(84) 1.000e-01 0.000 29.196 STICK
126. N2O(7) + HX(9) ⇔ HN2OX(85) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(108.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 108.8 to 109.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.00
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 34.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2OX(85); HX(9), HN2OX(85); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 108.8 to 109.0 kJ/mol to match endothermicity of reaction. N2O(7)+HX(9)=HN2OX(85) 5.000e-02 0.000 26.041 STICK
127. N2O(7) + HX(9) ⇔ NNOHX(86) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.53
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = 8.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), NNOHX(86); HX(9), NNOHX(86); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HX(9)=NNOHX(86) 5.000e-02 0.000 17.462 STICK
128. N2O(7) + HX(9) ⇔ HN2OX(87) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] Euclidian distance = 1.4142135623730951 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.67
S298 (cal/mol*K) = -43.55
G298 (kcal/mol) = 0.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2OX(87); HX(9), HN2OX(87); ! Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HX(9)=HN2OX(87) 5.000e-02 0.000 17.462 STICK
129. N2O(7) + HX(9) ⇔ HN2OX(88) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] Euclidian distance = 1.4142135623730951 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.53
S298 (cal/mol*K) = -41.61
G298 (kcal/mol) = 24.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2OX(88); HX(9), HN2OX(88); ! Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HX(9)=HN2OX(88) 5.000e-02 0.000 17.462 STICK
130. H2_ads(89) + NH2_X(35) ⇔ HX(9) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.6+15.3+15.7
SurfaceArrhenius(A=(1.69e+20,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;*NH2] for rate rule [H-H;*NH2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -23.11
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -19.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*NH2] for rate rule [H-H;*NH2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2_ads(89)+NH2_X(35)=HX(9)+NH3_X(22) 1.690000e+20 0.156 9.686
131. NH_X(37) + H2_ads(89) ⇔ HX(9) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+11.4+13.0+13.9
SurfaceArrhenius(A=(1.44095e+13,'m^2/(mol*s)'), n=0.894608, Ea=(85.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=NH] for rate rule [H-H;*=NH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.45
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -5.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=NH] for rate rule [H-H;*=NH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NH_X(37)+H2_ads(89)=HX(9)+NH2_X(35) 1.440955e+17 0.895 20.407
132. N2(4) + HOX(13) ⇔ NNOHX(90) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(201.262,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 196.7 to 201.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.02
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = 59.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2(4), NNOHX(90); HOX(13), NNOHX(90); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 196.7 to 201.3 kJ/mol to match endothermicity of reaction. N2(4)+HOX(13)=NNOHX(90) 1.000e-01 0.000 48.103 STICK
133. N2O(7) + HOX(13) ⇔ HN2O2X(91) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.10
S298 (cal/mol*K) = -68.91
G298 (kcal/mol) = 21.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2O2X(91); HOX(13), HN2O2X(91); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HOX(13)=HN2O2X(91) 5.000e-02 0.000 17.462 STICK
134. N2O(7) + HOX(13) ⇔ HN2O2X(92) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(118.964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 117.7 to 119.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.14
S298 (cal/mol*K) = -39.40
G298 (kcal/mol) = 39.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2O2X(92); HOX(13), HN2O2X(92); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 117.7 to 119.0 kJ/mol to match endothermicity of reaction. N2O(7)+HOX(13)=HN2O2X(92) 5.000e-02 0.000 28.433 STICK
135. N2O(7) + HOX(13) ⇔ HN2O2X(93) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.80
S298 (cal/mol*K) = -45.03
G298 (kcal/mol) = 14.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2O2X(93); HOX(13), HN2O2X(93); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HOX(13)=HN2O2X(93) 5.000e-02 0.000 17.462 STICK
136. N2O(7) + HOX(13) ⇔ HN2O2X(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.37
S298 (cal/mol*K) = -82.90
G298 (kcal/mol) = 12.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), HN2O2X(94); HOX(13), HN2O2X(94); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HOX(13)=HN2O2X(94) 5.000e-02 0.000 17.462 STICK
138. HX(9) + H3NOX(96) ⇔ HOX(13) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -29.51
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -28.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H3NOX(96)=HOX(13)+NH3_X(22) 2.000000e+19 0.000 14.575
139. X(1) + X(1) + NH2OH(97) ⇔ HOX(13) + NH2_X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0152315, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -42.39
G298 (kcal/mol) = -23.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NH2OH(97), NH2_X(35); NH2OH(97), HOX(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NH2OH(97)=HOX(13)+NH2_X(35) 1.523e-02 0.077 4.500 STICK
140. X(1) + H3NOX(96) ⇔ HOX(13) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.87
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -14.61
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H3NOX(96), HOX(13); H3NOX(96), NH2_X(35); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H3NOX(96)=HOX(13)+NH2_X(35) 6.610000e+17 1.589 15.913
141. OX(10) + H2_ads(89) ⇔ HX(9) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.7+13.9+14.5
SurfaceArrhenius(A=(5.1449e+14,'m^2/(mol*s)'), n=0.427897, Ea=(63.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.71
S298 (cal/mol*K) = -16.92
G298 (kcal/mol) = -3.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+H2_ads(89)=HX(9)+HOX(13) 5.144901e+18 0.428 15.134
142. X(1) + X(1) + HOOH(98) ⇔ HOX(13) + HOX(13) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -30.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HOOH(98), HOX(13); HOOH(98), HOX(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HOOH(98)=HOX(13)+HOX(13) 3.046e-02 0.077 4.500 STICK
143. X(1) + H2O2X(99) ⇔ HOX(13) + HOX(13) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -26.98
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -23.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(99), HOX(13); H2O2X(99), HOX(13); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(99)=HOX(13)+HOX(13) 6.610000e+17 1.589 15.913
145. HX(9) + H3NOX(96) ⇔ H2OX(14) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -37.15
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -37.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H3NOX(96)=H2OX(14)+NH2_X(35) 9.486980e+20 0.069 8.789
146. HX(9) + H2OX(14) ⇔ HOX(13) + H2_ads(89) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.9+11.1+12.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(128.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for H2O;Abstracting Exact match found for rate rule [H2O;Abstracting] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = 8.53
G298 (kcal/mol) = 28.22
! Template reaction: Surface_Abstraction_Single_vdW ! From training reaction 12 used for H2O;Abstracting ! Exact match found for rate rule [H2O;Abstracting] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H2OX(14)=HOX(13)+H2_ads(89) 4.000000e+19 0.000 30.757
147. HX(9) + H2O2X(99) ⇔ HOX(13) + H2OX(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -46.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H2O2X(99)=HOX(13)+H2OX(14) 4.000000e+19 0.000 14.575
149. HNOXX(100) ⇔ OX(10) + NH_X(37) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -40.50
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -37.13
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HNOXX(100), NH_X(37); HNOXX(100), OX(10); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation HNOXX(100)=OX(10)+NH_X(37) 4.390000e+11 0.299 18.219
150. NH_X(37) + NH3_X(22) ⇔ HX(9) + H3N2X(101) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.1+10.9+12.3
SurfaceArrhenius(A=(2.16143e+13,'m^2/(mol*s)'), n=0.894608, Ea=(151.127,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 150.8 to 151.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.04
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 37.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 150.8 to 151.1 kJ/mol to match endothermicity of reaction. NH_X(37)+NH3_X(22)=HX(9)+H3N2X(101) 2.161432e+17 0.895 36.120
151. O2_ads(71) + NH_X(37) ⇔ OX(10) + HNOXX(100) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.3
SurfaceArrhenius(A=(7.06982e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*R-O] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = 9.39
G298 (kcal/mol) = -2.35
! Template reaction: Surface_Abstraction ! Flux pairs: O2_ads(71), OX(10); NH_X(37), HNOXX(100); ! Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*R-O] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2_ads(71)+NH_X(37)=OX(10)+HNOXX(100) 7.069825e+21 -0.017 14.114
152. X(1) + SX(102) ⇔ O2_ads(71) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -66.37
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -64.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(102), O2_ads(71); SX(102), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(102)=O2_ads(71)+NH_X(37) 1.340000e+17 1.942 29.058
154. X(1) + H3N2X(101) ⇔ NH_X(37) + NH2_X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+14.1+16.0+17.0
SurfaceArrhenius(A=(2.87e+16,'cm^2/(mol*s)'), n=2.065, Ea=(86841,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 52 X_4 + H3N2X-2 <=> NHX_1 + H2NX in Surface_Dissociation/training This reaction matched rate rule [N;VacantSite] family: Surface_Dissociation metal: None facet: None site: None""")
H298 (kcal/mol) = -24.41
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -23.27
! Template reaction: Surface_Dissociation ! Flux pairs: H3N2X(101), NH2_X(35); H3N2X(101), NH_X(37); ! Matched reaction 52 X_4 + H3N2X-2 <=> NHX_1 + H2NX in Surface_Dissociation/training ! This reaction matched rate rule [N;VacantSite] ! family: Surface_Dissociation ! metal: None ! facet: None ! site: None X(1)+H3N2X(101)=NH_X(37)+NH2_X(35) 2.870000e+16 2.065 20.755
155. N_X(23) + H2_ads(89) ⇔ HX(9) + NH_X(37) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.4+11.3+12.3
SurfaceArrhenius(A=(1.18106e+13,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*#N] for rate rule [H-H;*#N] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.14
S298 (cal/mol*K) = -22.08
G298 (kcal/mol) = -10.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*#N] for rate rule [H-H;*#N] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(23)+H2_ads(89)=HX(9)+NH_X(37) 1.181061e+17 0.619 25.344
156. X(1) + H2NOX(103) ⇔ HOX(13) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.10
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -18.40
! Template reaction: Surface_Dissociation ! Flux pairs: H2NOX(103), HOX(13); H2NOX(103), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+H2NOX(103)=HOX(13)+NH_X(37) 1.340000e+17 1.942 29.058
157. NH_X(37) + H2OX(14) ⇔ HX(9) + H2NOX(103) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.6+10.5+12.0
SurfaceArrhenius(A=(1.44095e+13,'m^2/(mol*s)'), n=0.894608, Ea=(157.389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 156.4 to 157.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.38
S298 (cal/mol*K) = -13.81
G298 (kcal/mol) = 41.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 156.4 to 157.4 kJ/mol to match endothermicity of reaction. NH_X(37)+H2OX(14)=HX(9)+H2NOX(103) 1.440955e+17 0.895 37.617
159. X(1) + X(1) + HNNH(104) ⇔ NH_X(37) + NH_X(37) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [NN;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -52.66
S298 (cal/mol*K) = -46.86
G298 (kcal/mol) = -38.69
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HNNH(104), NH_X(37); HNNH(104), NH_X(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [NN;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HNNH(104)=NH_X(37)+NH_X(37) 1.000e-02 0.000 10.000 STICK
160. SX(105) ⇔ NH_X(37) + NH_X(37) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76227,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 1 H2N2X2 <=> HNX + HNX-2 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None facet: None site: None""")
H298 (kcal/mol) = -25.77
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -24.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(105), NH_X(37); SX(105), NH_X(37); ! Matched reaction 1 H2N2X2 <=> HNX + HNX-2 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None ! facet: None ! site: None SX(105)=NH_X(37)+NH_X(37) 4.390000e+11 0.299 18.219
161. X(1) + H2N2X(106) ⇔ NH_X(37) + NH_X(37) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.9+15.1+15.7
SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(70437.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 9 X_4 + H2N2X <=> HNX-2 + HNX in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [AdsorbateVdW;VacantSite] family: Surface_Dissociation_Double_vdW metal: None facet: None site: None""")
H298 (kcal/mol) = -28.57
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -27.12
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: H2N2X(106), NH_X(37); H2N2X(106), NH_X(37); ! Matched reaction 9 X_4 + H2N2X <=> HNX-2 + HNX in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [AdsorbateVdW;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None ! facet: None ! site: None X(1)+H2N2X(106)=NH_X(37)+NH_X(37) 3.870000e+21 0.000 16.835
164. X(1) + NHO_X(51) ⇔ HNOXX(100) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.7+13.4
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(73.7598,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate Ea raised from 0.0 to 73.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.01
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = 19.83
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), HNOXX(100); NHO_X(51), HNOXX(100); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate ! Ea raised from 0.0 to 73.8 kJ/mol to match endothermicity of reaction. X(1)+NHO_X(51)=HNOXX(100) 2.000000e+19 0.000 17.629
166. NHO_X(51) + NH3_X(22) ⇔ NH2_X(35) + H2NOX(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+11.6+12.9+13.6
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(74.1221,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.72
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = 20.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NH3_X(22)=NH2_X(35)+H2NOX(73) 2.961739e+19 0.010 17.716
167. NHO_X(51) + NH3_X(22) ⇔ NH2_X(35) + H2NOX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.1+13.9+14.3
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(46.3286,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONR;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 46.1 to 46.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.01
S298 (cal/mol*K) = -18.79
G298 (kcal/mol) = 16.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONR;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 46.1 to 46.3 kJ/mol to match endothermicity of reaction. NHO_X(51)+NH3_X(22)=NH2_X(35)+H2NOX(103) 2.961739e+19 0.010 11.073
168. NHO_X(51) + NH3_X(22) ⇔ HX(9) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.0+10.6+11.9
SurfaceArrhenius(A=(1.26025e+16,'m^2/(mol*s)'), n=-0.0944745, Ea=(150.112,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.88
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = 36.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NH3_X(22)=HX(9)+SX(107) 1.260251e+20 -0.094 35.878
169. NHO_X(51) + NH3_X(22) ⇔ HX(9) + SX(108) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+4.2+8.0+9.9
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(215.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 51.49
S298 (cal/mol*K) = -18.55
G298 (kcal/mol) = 57.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NH3_X(22)=HX(9)+SX(108) 2.961739e+19 0.010 51.489
170. O2_ads(71) + NHO_X(51) ⇔ X(1) + SX(109) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+3.6+8.0+10.2
SurfaceArrhenius(A=(2.01482e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(254.147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.74
S298 (cal/mol*K) = 7.45
G298 (kcal/mol) = 58.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: O2_ads(71), SX(109); NHO_X(51), SX(109); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW O2_ads(71)+NHO_X(51)=X(1)+SX(109) 2.014818e+21 -0.129 60.743
171. O2_ads(71) + NHO_X(51) ⇔ X(1) + SX(110) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.0-3.6+1.9+4.7
SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(313.913,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 75.03
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = 76.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: O2_ads(71), SX(110); NHO_X(51), SX(110); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW O2_ads(71)+NHO_X(51)=X(1)+SX(110) 2.015366e+16 0.178 75.027
172. O2_ads(71) + NHO_X(51) ⇔ OX(10) + SX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.9+12.1+13.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(128.453,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 30.70
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 29.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2_ads(71)+NHO_X(51)=OX(10)+SX(111) 3.628000e+20 0.000 30.701
173. O2_ads(71) + NHO_X(51) ⇔ OX(10) + SX(102) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+5.8+9.1+10.7
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(187.74,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.87
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = 46.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2_ads(71)+NHO_X(51)=OX(10)+SX(102) 2.150000e+19 0.097 44.871
175. HX(9) + NH2NO(112) ⇔ NHO_X(51) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -19.79
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -18.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+NH2NO(112)=NHO_X(51)+NH2_X(35) 9.486980e+20 0.069 8.789
176. NHO_X(51) + NH2_X(35) ⇔ X(1) + SX(107) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.8+11.5+12.4
SurfaceArrhenius(A=(8.99021e+14,'m^2/(mol*s)'), n=0.0334387, Ea=(101.44,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] Euclidian distance = 3.1622776601683795 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.24
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = 22.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(107); NHO_X(51), SX(107); ! Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Addition_Single_vdW NHO_X(51)+NH2_X(35)=X(1)+SX(107) 8.990207e+18 0.033 24.245
177. NHO_X(51) + NH2_X(35) ⇔ X(1) + SX(108) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 39.86
S298 (cal/mol*K) = -10.44
G298 (kcal/mol) = 42.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(108); NHO_X(51), SX(108); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NHO_X(51)+NH2_X(35)=X(1)+SX(108) 1.007683e+16 0.178 59.585
178. NHO_X(51) + NH2_X(35) ⇔ NH_X(37) + H2NOX(73) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.06
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = 6.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(51)+NH2_X(35)=NH_X(37)+H2NOX(73) 3.628000e+20 0.000 9.685
179. NHO_X(51) + NH2_X(35) ⇔ NH_X(37) + H2NOX(103) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.1+13.5+14.1
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.65
S298 (cal/mol*K) = -11.92
G298 (kcal/mol) = 2.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(51)+NH2_X(35)=NH_X(37)+H2NOX(103) 8.831874e+19 0.049 18.093
180. HX(9) + NHO_X(51) ⇔ NO_X(24) + H2_ads(89) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.5+16.1+16.4
SurfaceArrhenius(A=(1.5388e+17,'m^2/(mol*s)'), n=0.052, Ea=(36.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N-H;Abstracting] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -6.08
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -9.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using an average for rate rule [N-H;Abstracting] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW HX(9)+NHO_X(51)=NO_X(24)+H2_ads(89) 1.538800e+21 0.052 8.610
181. HX(9) + NHO_X(51) ⇔ X(1) + H2NOX(73) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+10.8+11.4+11.7
SurfaceArrhenius(A=(7.25776e+11,'m^2/(mol*s)'), n=0.171837, Ea=(29.6682,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [HNO;H*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.08
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = 6.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), H2NOX(73); NHO_X(51), H2NOX(73); ! Estimated using template [O;H*] for rate rule [HNO;H*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW HX(9)+NHO_X(51)=X(1)+H2NOX(73) 7.257756e+15 0.172 7.091
182. HX(9) + NHO_X(51) ⇔ X(1) + H2NOX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [ONR;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.63
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 2.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), H2NOX(103); NHO_X(51), H2NOX(103); ! Estimated using template [N;H*] for rate rule [ONR;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW HX(9)+NHO_X(51)=X(1)+H2NOX(103) 1.007683e+16 0.178 59.585
185. HOX(13) + NHO_X(51) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+9.7+11.4+12.2
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(99.3172,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;HO*] for rate rule [HNO;HO*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.74
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 23.26
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(13), SX(114); NHO_X(51), SX(114); ! Estimated using template [O;HO*] for rate rule [HNO;HO*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW HOX(13)+NHO_X(51)=X(1)+SX(114) 4.663940e+19 -0.258 23.737
186. HOX(13) + NHO_X(51) ⇔ X(1) + SX(115) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 40.49
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 44.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(13), SX(115); NHO_X(51), SX(115); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW HOX(13)+NHO_X(51)=X(1)+SX(115) 1.007683e+16 0.178 59.585
187. HOX(13) + NHO_X(51) ⇔ OX(10) + H2NOX(73) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.31
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = 4.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+NHO_X(51)=OX(10)+H2NOX(73) 1.814000e+20 0.000 9.685
188. HOX(13) + NHO_X(51) ⇔ OX(10) + H2NOX(103) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.39
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = 1.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+NHO_X(51)=OX(10)+H2NOX(103) 1.075000e+19 0.097 26.500
189. NHO_X(51) + H2OX(14) ⇔ HOX(13) + H2NOX(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+10.4+12.2+13.1
SurfaceArrhenius(A=(3.575e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(106.108,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.36
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = 29.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+H2OX(14)=HOX(13)+H2NOX(73) 3.575000e+20 -0.199 25.360
190. NHO_X(51) + H2OX(14) ⇔ HOX(13) + H2NOX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.2+12.6+13.3
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(78.0419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.65
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = 25.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+H2OX(14)=HOX(13)+H2NOX(103) 1.974492e+19 0.010 18.652
191. NHO_X(51) + H2OX(14) ⇔ HX(9) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.2+9.4+10.9
SurfaceArrhenius(A=(8.40167e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(179.975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 43.01
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = 46.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+H2OX(14)=HX(9)+SX(114) 8.401673e+19 -0.094 43.015
192. NHO_X(51) + H2OX(14) ⇔ HX(9) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.3+6.6+8.8
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(250.074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 59.77
S298 (cal/mol*K) = -25.43
G298 (kcal/mol) = 67.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+H2OX(14)=HX(9)+SX(115) 1.974492e+19 0.010 59.769
194. NH_X(37) + NHO_X(51) ⇔ HX(9) + HN2OX(116) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.1+12.7+13.6
SurfaceArrhenius(A=(7.20477e+12,'m^2/(mol*s)'), n=0.894608, Ea=(85.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = 14.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+NHO_X(51)=HX(9)+HN2OX(116) 7.204773e+16 0.895 20.407
195. NH_X(37) + NHO_X(51) ⇔ N_X(23) + H2NOX(73) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.7+14.5+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(49.1393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.74
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = 11.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+NHO_X(51)=N_X(23)+H2NOX(73) 1.814000e+20 0.000 11.745
196. NH_X(37) + NHO_X(51) ⇔ N_X(23) + H2NOX(103) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+11.8+13.2+13.8
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.04
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = 8.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+NHO_X(51)=N_X(23)+H2NOX(103) 4.415937e+19 0.049 18.093
197. NHO_X(51) + NHO_X(51) ⇔ NO_X(24) + H2NOX(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-R] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -11.48
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -8.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-R] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NHO_X(51)=NO_X(24)+H2NOX(73) 9.872462e+18 0.010 6.101
198. NHO_X(51) + NHO_X(51) ⇔ HX(9) + SX(117) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.4+11.4+12.4
SurfaceArrhenius(A=(4.20084e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(113.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.06
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = 28.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NHO_X(51)=HX(9)+SX(117) 4.200836e+19 -0.094 27.057
199. NHO_X(51) + NHO_X(51) ⇔ NO_X(24) + H2NOX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONR;N-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.19
S298 (cal/mol*K) = -21.19
G298 (kcal/mol) = -11.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONR;N-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NHO_X(51)=NO_X(24)+H2NOX(103) 9.872462e+18 0.010 6.101
200. NHO_X(51) + NHO_X(51) ⇔ HX(9) + SX(118) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+8.1+10.4+11.6
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(132.004,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.55
S298 (cal/mol*K) = -19.52
G298 (kcal/mol) = 37.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NHO_X(51)=HX(9)+SX(118) 9.872462e+18 0.010 31.550
202. HX(9) + NH2NO(112) ⇔ NO_X(24) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -48.99
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -47.13
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+NH2NO(112)=NO_X(24)+NH3_X(22) 9.486980e+20 0.069 8.789
203. O2_ads(71) + NO_X(24) ⇔ X(1) + NO3X2(120) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7+0.2+6.2+9.2
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(342.617,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 341.4 to 342.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.60
S298 (cal/mol*K) = 13.04
G298 (kcal/mol) = 77.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: O2_ads(71), NO3X2(120); NO_X(24), NO3X2(120); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 341.4 to 342.6 kJ/mol to match endothermicity of reaction. O2_ads(71)+NO_X(24)=X(1)+NO3X2(120) 3.309762e+21 0.196 81.887
205. NO_X(24) + NH2_X(35) ⇔ X(1) + SX(122) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.7+11.1+12.8
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(194.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*N;Adsorbate2] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 46.43
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = 44.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NH2_X(35), SX(122); NO_X(24), SX(122); ! Estimated using an average for rate rule [*N;Adsorbate2] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta NO_X(24)+NH2_X(35)=X(1)+SX(122) 1.654881e+21 0.196 46.432
206. X(1) + NH2NO(112) ⇔ NO_X(24) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -37.36
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -33.09
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: NH2NO(112), NO_X(24); NH2NO(112), NH2_X(35); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+NH2NO(112)=NO_X(24)+NH2_X(35) 6.610000e+17 1.589 15.913
208. NO_X(24) + HX(9) ⇔ X(1) + HNOX(123) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.8+13.9+14.9
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(114.453,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [*N;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 12.62
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = 12.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(9), HNOX(123); NO_X(24), HNOX(123); ! Estimated using an average for rate rule [*N;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta NO_X(24)+HX(9)=X(1)+HNOX(123) 1.654881e+21 0.196 27.355
210. NO_X(24) + HOX(13) ⇔ X(1) + HNO2X(125) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+7.4+10.9+12.7
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(198.313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 196.9 to 198.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.07
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = 45.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(13), HNO2X(125); NO_X(24), HNO2X(125); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 196.9 to 198.3 kJ/mol to match endothermicity of reaction. NO_X(24)+HOX(13)=X(1)+HNO2X(125) 1.654881e+21 0.196 47.398
214. X(1) + HN2OX(116) ⇔ NO_X(24) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.86
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -29.18
! Template reaction: Surface_Dissociation ! Flux pairs: HN2OX(116), NO_X(24); HN2OX(116), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HN2OX(116)=NO_X(24)+NH_X(37) 1.340000e+17 1.942 29.058
215. N2O2X(126) + HX(9) ⇔ NO_X(24) + NHO_X(51) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.6+16.2+16.5
SurfaceArrhenius(A=(1.8974e+17,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -57.61
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -56.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW N2O2X(126)+HX(9)=NO_X(24)+NHO_X(51) 1.897396e+21 0.069 8.789
216. NO_X(24) + NHO_X(51) ⇔ X(1) + SX(117) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+5.3+8.6+10.2
SurfaceArrhenius(A=(8.99021e+14,'m^2/(mol*s)'), n=0.0334387, Ea=(186.685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] Euclidian distance = 3.1622776601683795 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.62
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 43.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(24), SX(117); NHO_X(51), SX(117); ! Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Addition_Single_vdW NO_X(24)+NHO_X(51)=X(1)+SX(117) 8.990207e+18 0.033 44.619
217. NO_X(24) + NHO_X(51) ⇔ X(1) + SX(118) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 49.11
S298 (cal/mol*K) = -9.02
G298 (kcal/mol) = 51.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(24), SX(118); NHO_X(51), SX(118); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NO_X(24)+NHO_X(51)=X(1)+SX(118) 1.007683e+16 0.178 59.585
219. NO_X(24) + NO_X(24) ⇔ X(1) + N2O2X(127) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+5.6+9.7+11.8
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(232.995,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*N;Adsorbate2] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.69
S298 (cal/mol*K) = 9.26
G298 (kcal/mol) = 52.93
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NO_X(24), N2O2X(127); NO_X(24), N2O2X(127); ! Estimated using an average for rate rule [*N;Adsorbate2] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta NO_X(24)+NO_X(24)=X(1)+N2O2X(127) 1.654881e+21 0.196 55.687
220. X(1) + N2O2X(126) ⇔ NO_X(24) + NO_X(24) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -14.03
G298 (kcal/mol) = -70.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: N2O2X(126), NO_X(24); N2O2X(126), NO_X(24); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+N2O2X(126)=NO_X(24)+NO_X(24) 6.610000e+17 1.589 15.913
222. X(1) + NOX2(119) ⇔ OX(10) + NXX(128) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+4.8+8.6+10.4
SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(216.883,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 51.84
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = 58.28
! Template reaction: Surface_Dissociation ! Flux pairs: NOX2(119), OX(10); NOX2(119), NXX(128); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NOX2(119)=OX(10)+NXX(128) 1.290000e+20 0.000 51.836
223. X(1) + NOX2(119) ⇔ O(T)XX(75) + N_X(23) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+6.9+11.3+13.5
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(230.455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 55.08
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = 57.10
! Template reaction: Surface_Dissociation ! Flux pairs: NOX2(119), N_X(23); NOX2(119), O(T)XX(75); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NOX2(119)=O(T)XX(75)+N_X(23) 1.340000e+17 1.942 55.080
225. NO2X3(129) ⇔ OX(10) + NOX2(119) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+8.9+10.2+10.9
SurfaceArrhenius(A=(8.78e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -90.76
S298 (cal/mol*K) = -13.74
G298 (kcal/mol) = -86.67
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: NO2X3(129), NOX2(119); NO2X3(129), OX(10); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation NO2X3(129)=OX(10)+NOX2(119) 8.780000e+11 0.299 18.219
226. X(1) + NO2X2(130) ⇔ OX(10) + NOX2(119) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.2+14.5+15.8
SurfaceArrhenius(A=(1.23586e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = -72.74
! Template reaction: Surface_Dissociation ! Flux pairs: NO2X2(130), NOX2(119); NO2X2(130), OX(10); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO2X2(130)=OX(10)+NOX2(119) 1.235858e+21 0.624 31.096
227. NOX2(119) + NH3_X(22) ⇔ HNOXX(100) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.9+10.2+12.0
SurfaceArrhenius(A=(1.58925e+13,'m^2/(mol*s)'), n=1.05539, Ea=(181.031,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-R;*=NO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 43.27
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = 44.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-R;*=NO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW NOX2(119)+NH3_X(22)=HNOXX(100)+NH2_X(35) 1.589252e+17 1.055 43.268
228. NOX2(119) + NH3_X(22) ⇔ HX(9) + SX(131) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.4+10.4+12.0
SurfaceArrhenius(A=(1.08752e+13,'m^2/(mol*s)'), n=0.972954, Ea=(164.165,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.24
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = 39.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW NOX2(119)+NH3_X(22)=HX(9)+SX(131) 1.087521e+17 0.973 39.236
229. OX(10) + NO2X3(129) ⇔ O2_ads(71) + NOX2(119) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.2
SurfaceArrhenius(A=(4.96271e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.71
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = -47.19
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), O2_ads(71); NO2X3(129), NOX2(119); ! Estimated using template [O;Donating] for rate rule [O;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(10)+NO2X3(129)=O2_ads(71)+NOX2(119) 4.962705e+21 0.000 13.895
230. X(1) + NO3X3(132) ⇔ O2_ads(71) + NOX2(119) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.79
S298 (cal/mol*K) = -13.25
G298 (kcal/mol) = -98.84
! Template reaction: Surface_Dissociation ! Flux pairs: NO3X3(132), O2_ads(71); NO3X3(132), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO3X3(132)=O2_ads(71)+NOX2(119) 1.340000e+17 1.942 29.058
231. NH_X(37) + HNOXX(100) ⇔ NOX2(119) + NH2_X(35) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+13.0+14.3+15.0
SurfaceArrhenius(A=(1.11e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;*-N-H] for rate rule [R-N=*;*-N-H] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.61
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -31.22
! Template reaction: Surface_Abstraction ! Flux pairs: NH_X(37), NH2_X(35); HNOXX(100), NOX2(119); ! Estimated using template [Abstracting;*-N-H] for rate rule [R-N=*;*-N-H] ! Euclidian distance = 3.0 ! family: Surface_Abstraction NH_X(37)+HNOXX(100)=NOX2(119)+NH2_X(35) 1.110000e+21 0.000 18.680
232. X(1) + SX(131) ⇔ NOX2(119) + NH2_X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -25.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(131), NH2_X(35); SX(131), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(131)=NOX2(119)+NH2_X(35) 1.340000e+17 1.942 29.058
233. X(1) + HNOXX(100) ⇔ NOX2(119) + HX(9) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.63
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -30.88
! Template reaction: Surface_Dissociation ! Flux pairs: HNOXX(100), HX(9); HNOXX(100), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HNOXX(100)=NOX2(119)+HX(9) 1.340000e+17 1.942 29.058
234. OX(10) + HNOXX(100) ⇔ NOX2(119) + HOX(13) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+13.0+14.3+15.0
SurfaceArrhenius(A=(1.11e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 6 used for O;*-N-H Exact match found for rate rule [O;*-N-H] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -29.43
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), HOX(13); HNOXX(100), NOX2(119); ! From training reaction 6 used for O;*-N-H ! Exact match found for rate rule [O;*-N-H] ! Euclidian distance = 0 ! family: Surface_Abstraction OX(10)+HNOXX(100)=NOX2(119)+HOX(13) 1.110000e+21 0.000 18.680
235. X(1) + SX(133) ⇔ NOX2(119) + HOX(13) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.93
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -18.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(133), HOX(13); SX(133), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(133)=NOX2(119)+HOX(13) 1.340000e+17 1.942 29.058
236. NOX2(119) + H2OX(14) ⇔ HOX(13) + HNOXX(100) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+4.2+8.1+10.0
SurfaceArrhenius(A=(2.49624e+12,'m^2/(mol*s)'), n=0.968861, Ea=(213.017,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 50.91
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 53.97
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NOX2(119)+H2OX(14)=HOX(13)+HNOXX(100) 2.496243e+16 0.969 50.912
237. NOX2(119) + H2OX(14) ⇔ HX(9) + SX(133) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(7.25014e+12,'m^2/(mol*s)'), n=0.972954, Ea=(159.876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 38.21
S298 (cal/mol*K) = -10.84
G298 (kcal/mol) = 41.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NOX2(119)+H2OX(14)=HX(9)+SX(133) 7.250137e+16 0.973 38.211
238. OX(10) + HN2X2(134) ⇔ NOX2(119) + NH_X(37) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.25
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = -7.81
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NOX2(119); HN2X2(134), NH_X(37); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+HN2X2(134)=NOX2(119)+NH_X(37) 2.481353e+21 0.000 13.895
239. N_X(23) + HNOXX(100) ⇔ NOX2(119) + NH_X(37) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -36.32
! Template reaction: Surface_Abstraction ! Flux pairs: N_X(23), NOX2(119); HNOXX(100), NH_X(37); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction N_X(23)+HNOXX(100)=NOX2(119)+NH_X(37) 3.534912e+21 -0.017 14.114 DUPLICATE
240. N_X(23) + HNOXX(100) ⇔ NOX2(119) + NH_X(37) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -36.32
! Template reaction: Surface_Abstraction ! Flux pairs: N_X(23), NH_X(37); HNOXX(100), NOX2(119); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction N_X(23)+HNOXX(100)=NOX2(119)+NH_X(37) 3.534912e+21 -0.017 14.114 DUPLICATE
241. SX(135) ⇔ NOX2(119) + NH_X(37) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.53
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -91.50
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(135), NOX2(119); SX(135), NH_X(37); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(135)=NOX2(119)+NH_X(37) 4.390000e+11 0.299 18.219
242. X(1) + SX(136) ⇔ NOX2(119) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -68.99
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -67.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(136), NOX2(119); SX(136), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(136)=NOX2(119)+NH_X(37) 1.340000e+17 1.942 29.058
243. NOX2(119) + NHO_X(51) ⇔ NO_X(24) + HNOXX(100) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.6+12.8
SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-R;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.07
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = 16.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-R;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+NHO_X(51)=NO_X(24)+HNOXX(100) 5.297507e+16 1.055 30.787
244. NOX2(119) + NHO_X(51) ⇔ SX(137) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+4.4+8.3+10.3
SurfaceArrhenius(A=(3.62507e+12,'m^2/(mol*s)'), n=0.972954, Ea=(211.331,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 50.51
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = 51.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+NHO_X(51)=SX(137)+HX(9) 3.625068e+16 0.973 50.509
245. NOX2(119) + NHO_X(51) ⇔ X(1) + SX(138) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.2+7.6+9.9
SurfaceArrhenius(A=(1.00741e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(257.007,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 61.43
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = 62.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NOX2(119), SX(138); NHO_X(51), SX(138); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW NOX2(119)+NHO_X(51)=X(1)+SX(138) 1.007409e+21 -0.129 61.426
246. NOX2(119) + NHO_X(51) ⇔ X(1) + SX(139) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-6.8-0.3+2.9
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(370.389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 88.53
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = 90.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NOX2(119), SX(139); NHO_X(51), SX(139); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NOX2(119)+NHO_X(51)=X(1)+SX(139) 1.007683e+16 0.178 88.525
247. NOX2(119) + NHO_X(51) ⇔ OX(10) + SX(140) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+7.8+10.6+12.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(161.62,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 38.63
S298 (cal/mol*K) = -10.44
G298 (kcal/mol) = 41.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NOX2(119)+NHO_X(51)=OX(10)+SX(140) 1.814000e+20 0.000 38.628
248. NOX2(119) + NHO_X(51) ⇔ N_X(23) + SX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(282.623,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.55
S298 (cal/mol*K) = -3.58
G298 (kcal/mol) = 68.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NOX2(119)+NHO_X(51)=N_X(23)+SX(111) 1.814000e+20 0.000 67.549
249. NOX2(119) + NHO_X(51) ⇔ OX(10) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+4.9+8.4+10.2
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(198.714,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.49
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 49.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW NOX2(119)+NHO_X(51)=OX(10)+SX(136) 1.075000e+19 0.097 47.494
250. NOX2(119) + NHO_X(51) ⇔ N_X(23) + SX(102) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-2.1+3.9+6.9
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(341.91,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 81.72
S298 (cal/mol*K) = -12.98
G298 (kcal/mol) = 85.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NOX2(119)+NHO_X(51)=N_X(23)+SX(102) 4.415937e+19 0.049 81.719
251. X(1) + SX(137) ⇔ NO_X(24) + NOX2(119) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -68.07
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -66.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(137), NO_X(24); SX(137), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(137)=NO_X(24)+NOX2(119) 1.340000e+17 1.942 29.058
252. NO_X(24) + NOX2(119) ⇔ X(1) + SX(141) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.1-10.1-0.8+3.9
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(534.256,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 127.69
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = 126.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NOX2(119), SX(141); NO_X(24), SX(141); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta NO_X(24)+NOX2(119)=X(1)+SX(141) 1.654881e+21 0.196 127.690
253. OX(10) + N2OX3(142) ⇔ NOX2(119) + NOX2(119) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -127.60
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = -128.80
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NOX2(119); N2OX3(142), NOX2(119); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+N2OX3(142)=NOX2(119)+NOX2(119) 2.481353e+21 0.000 13.895
254. N_X(23) + NO2X3(129) ⇔ NOX2(119) + NOX2(119) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.3
SurfaceArrhenius(A=(7.06982e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -87.56
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -85.86
! Template reaction: Surface_Abstraction ! Flux pairs: N_X(23), NOX2(119); NO2X3(129), NOX2(119); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction N_X(23)+NO2X3(129)=NOX2(119)+NOX2(119) 7.069825e+21 -0.017 14.114
255. SX(143) ⇔ NOX2(119) + NOX2(119) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.95
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -119.11
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(143), NOX2(119); SX(143), NOX2(119); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(143)=NOX2(119)+NOX2(119) 4.390000e+11 0.299 18.219
256. X(1) + SX(144) ⇔ NOX2(119) + NOX2(119) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -149.53
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -147.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(144), NOX2(119); SX(144), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(144)=NOX2(119)+NOX2(119) 1.340000e+17 1.942 29.058
257. X(1) + NO3X(145) ⇔ OX(10) + NO2_X(25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.2+14.5+15.8
SurfaceArrhenius(A=(1.23586e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -58.73
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -55.76
! Template reaction: Surface_Dissociation ! Flux pairs: NO3X(145), NO2_X(25); NO3X(145), OX(10); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO3X(145)=OX(10)+NO2_X(25) 1.235858e+21 0.624 31.096
259. HX(9) + SX(146) ⇔ NO2_X(25) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -54.20
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -54.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW HX(9)+SX(146)=NO2_X(25)+NH3_X(22) 2.000000e+19 0.000 14.575
260. OX(10) + NH2NO(112) ⇔ NO2_X(25) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.0+14.2+14.8
SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-N;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.59
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = -3.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-N;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(10)+NH2NO(112)=NO2_X(25)+NH2_X(35) 3.366667e+20 0.000 16.143
263. X(1) + SX(146) ⇔ NO2_X(25) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -42.57
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = -40.30
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(146), NO2_X(25); SX(146), NH2_X(35); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(146)=NO2_X(25)+NH2_X(35) 6.610000e+17 1.589 15.913
269. X(1) + ONOOH(149) ⇔ NO2_X(25) + HOX(13) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -42.42
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -40.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: ONOOH(149), NO2_X(25); ONOOH(149), HOX(13); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+ONOOH(149)=NO2_X(25)+HOX(13) 6.610000e+17 1.589 15.913
271. HX(9) + ONOOH(149) ⇔ NO2_X(25) + H2OX(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = 7.85
G298 (kcal/mol) = -64.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+ONOOH(149)=NO2_X(25)+H2OX(14) 2.000000e+19 0.000 14.575
272. NO2_X(25) + NH_X(37) ⇔ OX(10) + HN2OX(116) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*-O-N] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.91
S298 (cal/mol*K) = -12.64
G298 (kcal/mol) = -0.14
! Template reaction: Surface_Abstraction ! Flux pairs: NO2_X(25), OX(10); NH_X(37), HN2OX(116); ! Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*-O-N] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction NO2_X(25)+NH_X(37)=OX(10)+HN2OX(116) 3.534912e+21 -0.017 14.114
274. X(1) + SX(118) ⇔ NO2_X(25) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.84
S298 (cal/mol*K) = 6.48
G298 (kcal/mol) = -39.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(118), NO2_X(25); SX(118), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(118)=NO2_X(25)+NH_X(37) 1.340000e+17 1.942 29.058
276. ONONO(150) + HX(9) ⇔ NO2_X(25) + NHO_X(51) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -37.69
S298 (cal/mol*K) = 5.98
G298 (kcal/mol) = -39.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(150)+HX(9)=NO2_X(25)+NHO_X(51) 4.000000e+19 0.000 14.575
277. NO2_X(25) + NHO_X(51) ⇔ X(1) + SX(151) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.1+10.2+11.8
SurfaceArrhenius(A=(1.00741e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(183.047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 43.75
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = 44.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2_X(25), SX(151); NHO_X(51), SX(151); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW NO2_X(25)+NHO_X(51)=X(1)+SX(151) 1.007409e+21 -0.129 43.749
278. NO2_X(25) + NHO_X(51) ⇔ X(1) + SX(152) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-1.0+3.6+5.8
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(258.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 61.79
S298 (cal/mol*K) = -17.75
G298 (kcal/mol) = 67.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2_X(25), SX(152); NHO_X(51), SX(152); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NO2_X(25)+NHO_X(51)=X(1)+SX(152) 1.007683e+16 0.178 61.790
279. NO2_X(25) + NHO_X(51) ⇔ OX(10) + SX(117) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.7+14.5+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(49.5955,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.85
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = 13.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NO2_X(25)+NHO_X(51)=OX(10)+SX(117) 1.814000e+20 0.000 11.854
280. NO2_X(25) + NHO_X(51) ⇔ OX(10) + SX(118) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.35
S298 (cal/mol*K) = -20.58
G298 (kcal/mol) = 22.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW NO2_X(25)+NHO_X(51)=OX(10)+SX(118) 1.075000e+19 0.097 26.500
281. OX(10) + N2O2X(126) ⇔ NO_X(24) + NO2_X(25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.3+14.5+15.1
SurfaceArrhenius(A=(6.73333e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-N;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.41
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -41.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-N;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+N2O2X(126)=NO_X(24)+NO2_X(25) 6.733333e+20 0.000 16.143
283. NO_X(24) + NO2_X(25) ⇔ X(1) + N2O3X(154) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+2.8+7.8+10.4
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(287.579,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 286.0 to 287.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.37
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = 68.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NO2_X(25), N2O3X(154); NO_X(24), N2O3X(154); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 286.0 to 287.6 kJ/mol to match endothermicity of reaction. NO_X(24)+NO2_X(25)=X(1)+N2O3X(154) 1.654881e+21 0.196 68.733
284. X(1) + ONONO(150) ⇔ NO_X(24) + NO2_X(25) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.4+16.8+17.6
SurfaceArrhenius(A=(1.322e+18,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.26
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -53.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: ONONO(150), NO2_X(25); ONONO(150), NO_X(24); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+ONONO(150)=NO_X(24)+NO2_X(25) 1.322000e+18 1.589 15.913
285. OX(10) + SX(137) ⇔ NOX2(119) + NO2_X(25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.31
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = -36.91
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NO2_X(25); SX(137), NOX2(119); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(137)=NOX2(119)+NO2_X(25) 2.481353e+21 0.000 13.895
286. X(1) + SX(155) ⇔ NOX2(119) + NO2_X(25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.15
S298 (cal/mol*K) = 3.33
G298 (kcal/mol) = -49.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(155), NO2_X(25); SX(155), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(155)=NOX2(119)+NO2_X(25) 1.340000e+17 1.942 29.058
287. OX(10) + ONONO(150) ⇔ NO2_X(25) + NO2_X(25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.9+13.8+14.2
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(52.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = -24.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+ONONO(150)=NO2_X(25)+NO2_X(25) 4.030000e+19 0.000 12.596
288. N_X(23) + NH3_X(22) ⇔ HX(9) + H2N2X(156) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.6+11.5+12.5
SurfaceArrhenius(A=(1.77159e+13,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.34
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = 24.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW N_X(23)+NH3_X(22)=HX(9)+H2N2X(156) 1.771592e+17 0.619 25.344
289. X(1) + NO2X2(130) ⇔ O2_ads(71) + N_X(23) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.71
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = -34.07
! Template reaction: Surface_Dissociation ! Flux pairs: NO2X2(130), O2_ads(71); NO2X2(130), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO2X2(130)=O2_ads(71)+N_X(23) 1.340000e+17 1.942 29.058
290. X(1) + H2N2X(156) ⇔ N_X(23) + NH2_X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.5+12.8+14.0
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0.559, Ea=(130262,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 53 X_4 + H2N2X-2 <=> NX + H2NX in Surface_Dissociation/training This reaction matched rate rule [N-N;VacantSite] family: Surface_Dissociation metal: None facet: None site: None""")
H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -10.78
! Template reaction: Surface_Dissociation ! Flux pairs: H2N2X(156), NH2_X(35); H2N2X(156), N_X(23); ! Matched reaction 53 X_4 + H2N2X-2 <=> NX + H2NX in Surface_Dissociation/training ! This reaction matched rate rule [N-N;VacantSite] ! family: Surface_Dissociation ! metal: None ! facet: None ! site: None X(1)+H2N2X(156)=N_X(23)+NH2_X(35) 4.030000e+19 0.559 31.133
291. X(1) + HNOX(123) ⇔ N_X(23) + HOX(13) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -8.37
! Template reaction: Surface_Dissociation ! Flux pairs: HNOX(123), HOX(13); HNOX(123), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HNOX(123)=N_X(23)+HOX(13) 1.340000e+17 1.942 29.058
292. N_X(23) + H2OX(14) ⇔ HX(9) + HNOX(123) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.9+11.0+12.1
SurfaceArrhenius(A=(1.18106e+13,'m^2/(mol*s)'), n=0.618666, Ea=(115.198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 114.7 to 115.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.40
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = 31.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 114.7 to 115.2 kJ/mol to match endothermicity of reaction. N_X(23)+H2OX(14)=HX(9)+HNOX(123) 1.181061e+17 0.619 27.533
293. HN2X2(134) ⇔ N_X(23) + NH_X(37) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.1+8.6+9.9
SurfaceArrhenius(A=(2.59e+11,'1/s'), n=0.619, Ea=(137016,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 2 HN2X2 <=> HNX + NX in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None facet: None site: None""")
H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -8.62
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HN2X2(134), N_X(23); HN2X2(134), NH_X(37); ! Matched reaction 2 HN2X2 <=> HNX + NX in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None ! facet: None ! site: None HN2X2(134)=N_X(23)+NH_X(37) 2.590000e+11 0.619 32.748
294. N_X(23) + NHO_X(51) ⇔ N2O_X(47) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+9.1+11.0+12.0
SurfaceArrhenius(A=(5.90531e+12,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.98
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = 12.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+NHO_X(51)=N2O_X(47)+HX(9) 5.905306e+16 0.619 25.344
296. N2OX3(142) ⇔ N_X(23) + NOX2(119) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -130.80
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -129.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: N2OX3(142), N_X(23); N2OX3(142), NOX2(119); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation N2OX3(142)=N_X(23)+NOX2(119) 4.390000e+11 0.299 18.219
297. X(1) + N2OX2(157) ⇔ N_X(23) + NOX2(119) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.9+15.4+16.7
SurfaceArrhenius(A=(2.68e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.93
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -83.66
! Template reaction: Surface_Dissociation ! Flux pairs: N2OX2(157), NOX2(119); N2OX2(157), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+N2OX2(157)=N_X(23)+NOX2(119) 2.680000e+17 1.942 29.058
298. N_X(23) + NO2_X(25) ⇔ OX(10) + N2O_X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*-O-N] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -2.28
! Template reaction: Surface_Abstraction ! Flux pairs: NO2_X(25), OX(10); N_X(23), N2O_X(47); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*-O-N] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction N_X(23)+NO2_X(25)=OX(10)+N2O_X(47) 3.534912e+21 -0.017 14.114
299. X(1) + N2O2X(127) ⇔ N_X(23) + NO2_X(25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.19
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -21.03
! Template reaction: Surface_Dissociation ! Flux pairs: N2O2X(127), NO2_X(25); N2O2X(127), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+N2O2X(127)=N_X(23)+NO2_X(25) 1.340000e+17 1.942 29.058
302. N2_X(50) + NH3_X(22) ⇔ HN2X(84) + NH2_X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+5.6+9.0+10.7
SurfaceArrhenius(A=(5.92348e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(195.822,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [NN;N-R] for rate rule [N2;N-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 193.8 to 195.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.32
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 55.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;N-R] for rate rule [N2;N-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 193.8 to 195.8 kJ/mol to match endothermicity of reaction. N2_X(50)+NH3_X(22)=HN2X(84)+NH2_X(35) 5.923477e+19 0.010 46.803
303. O2_ads(71) + N2_X(50) ⇔ X(1) + N2O2X2(76) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-4.4+1.5+4.4
SurfaceArrhenius(A=(4.03073e+12,'m^2/(mol*s)'), n=0.177632, Ea=(335.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N2;Adsorbate1] for rate rule [N2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.14
S298 (cal/mol*K) = -16.99
G298 (kcal/mol) = 85.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: O2_ads(71), N2O2X2(76); N2_X(50), N2O2X2(76); ! Estimated using template [N2;Adsorbate1] for rate rule [N2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Addition_Single_vdW O2_ads(71)+N2_X(50)=X(1)+N2O2X2(76) 4.030731e+16 0.178 80.142
304. O2_ads(71) + N2_X(50) ⇔ OX(10) + N2OX2(158) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+5.9+9.2+10.9
SurfaceArrhenius(A=(4.3e+19,'cm^2/(mol*s)'), n=0.097, Ea=(192.301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 191.8 to 192.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.84
S298 (cal/mol*K) = -23.75
G298 (kcal/mol) = 52.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 191.8 to 192.3 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2_X(50)=OX(10)+N2OX2(158) 4.300000e+19 0.097 45.961
305. N2_X(50) + NH2_X(35) ⇔ NH_X(37) + HN2X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+8.8+11.3+12.6
SurfaceArrhenius(A=(1.76637e+16,'m^2/(mol*s)'), n=0.0485, Ea=(146.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 145.0 to 146.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.67
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 41.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 145.0 to 146.3 kJ/mol to match endothermicity of reaction. N2_X(50)+NH2_X(35)=NH_X(37)+HN2X(84) 1.766375e+20 0.049 34.958
306. X(1) + HN2X(84) ⇔ N2_X(50) + HX(9) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+11.0+13.2+14.3
SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(126402,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 15 X_5 + HN2X <=> N2X + H* in Surface_Addition_Single_vdW/training This reaction matched rate rule [N2;H*] family: Surface_Addition_Single_vdW metal: None facet: None site: None""")
H298 (kcal/mol) = -34.69
S298 (cal/mol*K) = 21.41
G298 (kcal/mol) = -41.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HN2X(84), HX(9); HN2X(84), N2_X(50); ! Matched reaction 15 X_5 + HN2X <=> N2X + H* in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [N2;H*] ! family: Surface_Addition_Single_vdW ! metal: None ! facet: None ! site: None X(1)+HN2X(84)=N2_X(50)+HX(9) 3.870000e+21 0.000 30.211
307. N2_X(50) + HOX(13) ⇔ X(1) + NNOHX(90) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.2+4.2+6.4
SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N2;Adsorbate1] for rate rule [N2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 53.33
S298 (cal/mol*K) = -25.83
G298 (kcal/mol) = 61.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(13), NNOHX(90); N2_X(50), NNOHX(90); ! Estimated using template [N2;Adsorbate1] for rate rule [N2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW N2_X(50)+HOX(13)=X(1)+NNOHX(90) 2.015366e+16 0.178 59.585
308. N2_X(50) + HOX(13) ⇔ OX(10) + HN2X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+8.5+10.9+12.1
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(136.055,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 133.6 to 136.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.92
S298 (cal/mol*K) = -25.83
G298 (kcal/mol) = 39.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 133.6 to 136.1 kJ/mol to match endothermicity of reaction. N2_X(50)+HOX(13)=OX(10)+HN2X(84) 2.150000e+19 0.097 32.518
309. N2_X(50) + H2OX(14) ⇔ HOX(13) + HN2X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+3.8+7.7+9.7
SurfaceArrhenius(A=(3.94898e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(226.561,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 225.8 to 226.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.97
S298 (cal/mol*K) = -34.22
G298 (kcal/mol) = 64.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 225.8 to 226.6 kJ/mol to match endothermicity of reaction. N2_X(50)+H2OX(14)=HOX(13)+HN2X(84) 3.948985e+19 0.010 54.149
310. N2_X(50) + H2OX(14) ⇔ HX(9) + NNOHX(90) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-0.3+5.0+7.6
SurfaceArrhenius(A=(3.94898e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(305.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NN;Adsorbate2] for rate rule [N2;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 303.8 to 305.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.61
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = 84.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;Adsorbate2] for rate rule [N2;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 303.8 to 305.7 kJ/mol to match endothermicity of reaction. N2_X(50)+H2OX(14)=HX(9)+NNOHX(90) 3.948985e+19 0.010 73.056
311. N2_X(50) + NH_X(37) ⇔ N_X(23) + HN2X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.2+10.2+11.7
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(169.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 168.8 to 169.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.35
S298 (cal/mol*K) = -20.66
G298 (kcal/mol) = 46.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 168.8 to 169.3 kJ/mol to match endothermicity of reaction. N2_X(50)+NH_X(37)=N_X(23)+HN2X(84) 8.831874e+19 0.049 40.469
312. N2_X(50) + NHO_X(51) ⇔ NO_X(24) + HN2X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+11.6+12.8+13.5
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(71.6687,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [NN;N-R] for rate rule [N2;N-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.13
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = 26.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;N-R] for rate rule [N2;N-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW N2_X(50)+NHO_X(51)=NO_X(24)+HN2X(84) 1.974492e+19 0.010 17.129
313. NOX2(119) + N2_X(50) ⇔ N_X(23) + N2OX2(158) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.3-2.1+4.0+7.0
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(347.882,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 346.0 to 347.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.69
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = 91.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 346.0 to 347.9 kJ/mol to match endothermicity of reaction. NOX2(119)+N2_X(50)=N_X(23)+N2OX2(158) 8.831874e+19 0.049 83.146
314. O(27) + NO2(26) ⇔ ONOOJ(59) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.5+7.6
Arrhenius(A=(24628.9,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -34.42
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = -26.90
! Template reaction: Birad_R_Recombination ! Flux pairs: NO2(26), ONOOJ(59); O(27), ONOOJ(59); ! Estimated using an average for rate rule [O_sec_rad;O_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(27)+NO2(26)=ONOOJ(59) 2.462893e+10 0.968 -0.479
315. ONOOJ(59) ⇔ NO3(159) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.5-0.8+3.4+5.6
Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(242.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_linear;multiplebond_intra;radadd_intra_O] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 57.16
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = 60.84
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: ONOOJ(59), NO3(159); ! Estimated using an average for rate rule [R4_linear;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic ONOOJ(59)=NO3(159) 1.503000e+11 0.221 57.880
316. ONOOJ(59) ⇔ NO3(160) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.1+7.7+9.1
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(150.458,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] Euclidian distance = 0 family: Intra_R_Add_Exocyclic Ea raised from 146.6 to 150.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.04
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = 38.70
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: ONOOJ(59), NO3(160); ! Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic ! Ea raised from 146.6 to 150.5 kJ/mol to match endothermicity of reaction. ONOOJ(59)=NO3(160) 7.785000e+11 0.342 35.960
317. X(1) + X(1) + ONOOJ(59) ⇔ NO3X2(161) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), NO3X2(161); X(1), NO3X2(161); ONOOJ(59), NO3X2(161); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+ONOOJ(59)=NO3X2(161) 7.300e-02 0.201 0.000 STICK
318. X(1) + ONOOJ(59) ⇔ NO3X(145) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.00480264, n=0.684667, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), NO3X(145); ONOOJ(59), NO3X(145); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+ONOOJ(59)=NO3X(145) 4.803e-03 0.685 0.000 STICK
319. OH(30) + HNO3(162) ⇔ ONOOJ(59) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -80.83
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HNO3(162), ONOOJ(59); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HNO3(162)=ONOOJ(59)+H2O(3) 2.400000e+06 2.000 -1.190
320. OH(30) + HNO3(163) ⇔ ONOOJ(59) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -87.08
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -87.60
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+HNO3(163)=ONOOJ(59)+H2O(3) 1.904881e+06 2.000 -1.190
322. OH(30) + HNO3(164) ⇔ ONOOJ(59) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.5+6.8
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-3.30536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;O_pri_rad] for rate rule [N5dc/H/NonDeOO;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -65.78
S298 (cal/mol*K) = 28.94
G298 (kcal/mol) = -74.40
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); OH(30), H2O(3); ! Estimated using template [N5dc_H;O_pri_rad] for rate rule [N5dc/H/NonDeOO;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(30)+HNO3(164)=ONOOJ(59)+H2O(3) 1.200000e+06 2.000 -0.790
323. S(165) ⇔ ONOOJ(59) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -41.78
S298 (cal/mol*K) = 39.57
G298 (kcal/mol) = -53.57
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(165), ONOOJ(59); S(165), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination S(165)=ONOOJ(59)+NH3(6) 1.358553e+06 1.855 59.068
324. S(166) ⇔ ONOOJ(59) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = 39.59
G298 (kcal/mol) = -33.17
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(166), ONOOJ(59); S(166), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination S(166)=ONOOJ(59)+NH3(6) 1.358553e+06 1.855 59.068
325. HNO3(162) + NH2(34) ⇔ ONOOJ(59) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -69.05
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -69.03
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HNO3(162), ONOOJ(59); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO3(162)+NH2(34)=ONOOJ(59)+NH3(6) 1.800000e+06 1.940 -1.150
326. HNO3(163) + NH2(34) ⇔ ONOOJ(59) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -75.78
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -75.80
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO3(163)+NH2(34)=ONOOJ(59)+NH3(6) 9.099451e+05 1.940 -1.150
328. HNO3(164) + NH2(34) ⇔ ONOOJ(59) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;NH2_rad] for rate rule [N5dc/H/NonDeOO;NH2_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = 27.29
G298 (kcal/mol) = -62.61
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NH2(34), NH3(6); ! Estimated using template [N5dc_H;NH2_rad] for rate rule [N5dc/H/NonDeOO;NH2_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO3(164)+NH2(34)=ONOOJ(59)+NH3(6) 9.200000e+05 1.940 0.870
329. X(1) + X(1) + N2O2(70) ⇔ SX(137) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(137); X(1), SX(137); N2O2(70), SX(137); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+N2O2(70)=SX(137) 1.460e-01 0.201 0.000 STICK
330. X(1) + X(1) + N2O2(70) ⇔ OX(10) + N2O_X(47) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -62.67
S298 (cal/mol*K) = -41.28
G298 (kcal/mol) = -50.37
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: N2O2(70), OX(10); N2O2(70), N2O_X(47); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+N2O2(70)=OX(10)+N2O_X(47) 2.000e-02 0.000 10.000 STICK
331. X(1) + N2O2(70) ⇔ N2O2X(126) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(32.8066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), N2O2X(126); N2O2(70), N2O2X(126); ! Estimated using an average for rate rule [O=N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+N2O2(70)=N2O2X(126) 1.000e+00 0.000 7.841 STICK
332. X(1) + X(1) + N2O2(70) ⇔ SX(167) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -23.38
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -10.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(167); X(1), SX(167); N2O2(70), SX(167); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+N2O2(70)=SX(167) 1.460e-01 0.201 0.000 STICK
333. OH(30) + HN2O2(168) ⇔ N2O2(70) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -55.78
S298 (cal/mol*K) = 0.77
G298 (kcal/mol) = -56.01
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HN2O2(168), N2O2(70); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O2(168)=N2O2(70)+H2O(3) 2.400000e+06 2.000 -1.190
334. OH(30) + HN2O2(169) ⇔ N2O2(70) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -63.33
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = -62.76
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O2(169)=N2O2(70)+H2O(3) 1.904881e+06 2.000 -1.190
335. HN2O2(168) + NH2(34) ⇔ N2O2(70) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = -44.22
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HN2O2(168), N2O2(70); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O2(168)+NH2(34)=N2O2(70)+NH3(6) 1.800000e+06 1.940 -1.150
336. HN2O2(169) + NH2(34) ⇔ N2O2(70) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.02
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -50.96
! Template reaction: Disproportionation ! Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O2(169)+NH2(34)=N2O2(70)+NH3(6) 9.099451e+05 1.940 -1.150
337. N2O2(70) + HX(9) ⇔ SX(117) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -31.75
S298 (cal/mol*K) = -31.89
G298 (kcal/mol) = -22.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(117); HX(9), SX(117); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HX(9)=SX(117) 1.000e-01 0.000 17.462 STICK
338. N2O2(70) + HX(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -52.77
S298 (cal/mol*K) = -48.56
G298 (kcal/mol) = -38.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(170); HX(9), SX(170); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HX(9)=SX(170) 1.000e-01 0.000 17.462 STICK
339. N2O2(70) + HX(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -45.22
S298 (cal/mol*K) = -45.88
G298 (kcal/mol) = -31.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(171); HX(9), SX(171); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HX(9)=SX(171) 1.000e-01 0.000 17.462 STICK
340. N2O2(70) + HOX(13) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.48
S298 (cal/mol*K) = -32.41
G298 (kcal/mol) = -3.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(172); HOX(13), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HOX(13)=SX(172) 1.000e-01 0.000 17.462 STICK
341. N2O2(70) + HOX(13) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.85
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = 3.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(173); HOX(13), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HOX(13)=SX(173) 1.000e-01 0.000 17.462 STICK
342. N2O2(70) + HOX(13) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = -46.40
G298 (kcal/mol) = -13.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O2(70), SX(174); HOX(13), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O2(70)+HOX(13)=SX(174) 1.000e-01 0.000 17.462 STICK
343. X(1) + N2X2(54) ⇔ N2X3(175) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -63.3-22.8-9.2-2.4
SurfaceArrhenius(A=(8.54e+15,'m^2/(mol*s)'), n=0.549, Ea=(772.336,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_DoubleBond_to_Bidentate Ea raised from 772.2 to 772.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 184.57
S298 (cal/mol*K) = 4.97
G298 (kcal/mol) = 183.09
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), N2X3(175); N2X2(54), N2X3(175); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 772.2 to 772.3 kJ/mol to match endothermicity of reaction. X(1)+N2X2(54)=N2X3(175) 8.540000e+19 0.549 184.593
344. X(1) + N2OX2(158) ⇔ OX(10) + N2X2(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.8+13.2+13.9
SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(83,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.96
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -101.32
! Template reaction: Surface_Dissociation ! Flux pairs: N2OX2(158), N2X2(54); N2OX2(158), OX(10); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+N2OX2(158)=OX(10)+N2X2(54) 1.290000e+20 0.000 19.837
345. O2_ads(71) + N2X2(54) ⇔ X(1) + SX(176) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.9-23.7-9.6-2.6
SurfaceArrhenius(A=(6.61952e+17,'m^2/(mol*s)'), n=0.195797, Ea=(806.084,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_Beta Ea raised from 804.9 to 806.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 192.37
S298 (cal/mol*K) = 13.97
G298 (kcal/mol) = 188.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: O2_ads(71), SX(176); N2X2(54), SX(176); ! Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_Beta ! Ea raised from 804.9 to 806.1 kJ/mol to match endothermicity of reaction. O2_ads(71)+N2X2(54)=X(1)+SX(176) 6.619524e+21 0.196 192.659
346. N2X2(54) + HX(9) ⇔ X(1) + HN2X2(134) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+7.7+11.2+13.0
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(199.092,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [*-N=N;H-*] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 194.0 to 199.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.36
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = 45.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(9), HN2X2(134); N2X2(54), HN2X2(134); ! Estimated using an average for rate rule [*-N=N;H-*] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 194.0 to 199.1 kJ/mol to match endothermicity of reaction. N2X2(54)+HX(9)=X(1)+HN2X2(134) 3.309762e+21 0.196 47.584
347. N2X2(54) + HOX(13) ⇔ X(1) + SX(177) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.0-2.9+4.1+7.7
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(402.133,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 398.9 to 402.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.35
S298 (cal/mol*K) = 6.83
G298 (kcal/mol) = 93.31
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(13), SX(177); N2X2(54), SX(177); ! Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 398.9 to 402.1 kJ/mol to match endothermicity of reaction. N2X2(54)+HOX(13)=X(1)+SX(177) 3.309762e+21 0.196 96.112
349. X(1) + HONO(113) ⇔ OX(10) + HNOX(123) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.4+15.7+15.6+15.6
SurfaceArrhenius(A=(2.88316e+10,'m^2/(mol*s)'), n=1.39534, Ea=(-20.4157,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 6 used for ONR;VacantSite Exact match found for rate rule [ONR;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = -12.16
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HONO(113), OX(10); HONO(113), HNOX(123); ! From training reaction 6 used for ONR;VacantSite ! Exact match found for rate rule [ONR;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+HONO(113)=OX(10)+HNOX(123) 2.883157e+14 1.395 -4.879
350. X(1) + HONO(113) ⇔ SX(133) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -2.17
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -1.38
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(133); HONO(113), SX(133); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+HONO(113)=SX(133) 2.000000e+19 0.000 0.000
354. OX(10) + HONO(113) ⇔ NO3X(145) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.0+6.6+9.0
SurfaceArrhenius(A=(2.57245e+14,'m^2/(mol*s)'), n=0.427897, Ea=(262.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.69
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = 60.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(10)+HONO(113)=NO3X(145)+HX(9) 2.572451e+18 0.428 62.688
355. HONO(113) + NH3_X(22) ⇔ NH2_X(35) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.6+11.6+12.6
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(112.532,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.90
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = 28.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NH3_X(22)=NH2_X(35)+SX(114) 2.961739e+19 0.010 26.896
356. HONO(113) + NH3_X(22) ⇔ NH2_X(35) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.0+14.5+14.8
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(28.7857,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONOH;N-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 28.0 to 28.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.70
S298 (cal/mol*K) = -19.67
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONOH;N-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 28.0 to 28.8 kJ/mol to match endothermicity of reaction. HONO(113)+NH3_X(22)=NH2_X(35)+SX(178) 2.961739e+19 0.010 6.880
357. HONO(113) + NH3_X(22) ⇔ HX(9) + SX(179) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+5.5+8.9+10.6
SurfaceArrhenius(A=(1.26025e+16,'m^2/(mol*s)'), n=-0.0944745, Ea=(197.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 47.23
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = 48.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NH3_X(22)=HX(9)+SX(179) 1.260251e+20 -0.094 47.235
358. HONO(113) + NH3_X(22) ⇔ HX(9) + SX(180) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+5.1+8.6+10.3
SurfaceArrhenius(A=(2.96174e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(199.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 198.5 to 199.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.45
S298 (cal/mol*K) = -18.21
G298 (kcal/mol) = 52.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 198.5 to 199.3 kJ/mol to match endothermicity of reaction. HONO(113)+NH3_X(22)=HX(9)+SX(180) 2.961739e+19 0.010 47.638
359. O2_ads(71) + HONO(113) ⇔ OX(10) + SX(181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.1+14.9+15.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(46.6155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.14
S298 (cal/mol*K) = 2.85
G298 (kcal/mol) = 10.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2_ads(71)+HONO(113)=OX(10)+SX(181) 3.628000e+20 0.000 11.141
360. O2_ads(71) + HONO(113) ⇔ OX(10) + SX(182) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.2+11.3+12.4
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(123.434,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 122.6 to 123.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.30
S298 (cal/mol*K) = -10.14
G298 (kcal/mol) = 32.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 122.6 to 123.4 kJ/mol to match endothermicity of reaction. O2_ads(71)+HONO(113)=OX(10)+SX(182) 2.150000e+19 0.097 29.501
361. HOX(13) + NH2NO(112) ⇔ HONO(113) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -11.32
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -9.97
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HOX(13)+NH2NO(112)=HONO(113)+NH2_X(35) 6.566667e+21 0.000 8.072
362. HONO(113) + NH2_X(35) ⇔ NO_X(24) + H3NOX(96) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+14.3+15.0+15.4
SurfaceArrhenius(A=(8.45e+19,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*NH2] for rate rule [N-O;*NH2] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -8.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*NH2] for rate rule [N-O;*NH2] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HONO(113)+NH2_X(35)=NO_X(24)+H3NOX(96) 8.450000e+19 0.156 9.686
363. HX(9) + SX(146) ⇔ HONO(113) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -46.53
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -45.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+SX(146)=HONO(113)+NH2_X(35) 9.486980e+20 0.069 8.789
364. HONO(113) + NH2_X(35) ⇔ X(1) + SX(179) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+7.3+9.9+11.2
SurfaceArrhenius(A=(8.99021e+14,'m^2/(mol*s)'), n=0.0334387, Ea=(148.958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.60
S298 (cal/mol*K) = 5.10
G298 (kcal/mol) = 34.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(179); HONO(113), SX(179); ! Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW HONO(113)+NH2_X(35)=X(1)+SX(179) 8.990207e+18 0.033 35.602
365. HONO(113) + NH2_X(35) ⇔ X(1) + SX(180) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.82
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = 38.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(180); HONO(113), SX(180); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW HONO(113)+NH2_X(35)=X(1)+SX(180) 1.007683e+16 0.178 59.585
366. HONO(113) + NH2_X(35) ⇔ NH_X(37) + SX(114) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.2+14.3+14.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(63.7588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 15.24
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 14.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HONO(113)+NH2_X(35)=NH_X(37)+SX(114) 3.628000e+20 0.000 15.239
367. HONO(113) + NH2_X(35) ⇔ NH_X(37) + SX(178) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.1+13.5+14.1
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.96
S298 (cal/mol*K) = -12.81
G298 (kcal/mol) = -1.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HONO(113)+NH2_X(35)=NH_X(37)+SX(178) 8.831874e+19 0.049 18.093
368. NO2_X(25) + H2_ads(89) ⇔ HX(9) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+16.4+16.9+17.2
SurfaceArrhenius(A=(1.31333e+18,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*O] for rate rule [H-H;*O-N] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -15.44
S298 (cal/mol*K) = -18.67
G298 (kcal/mol) = -9.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*O] for rate rule [H-H;*O-N] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO2_X(25)+H2_ads(89)=HX(9)+HONO(113) 1.313333e+22 0.000 8.072
369. HX(9) + HONO(113) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(7.25776e+11,'m^2/(mol*s)'), n=0.171837, Ea=(63.8607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [HONO;H*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.26
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = 14.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), SX(114); HONO(113), SX(114); ! Estimated using template [O;H*] for rate rule [HONO;H*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW HX(9)+HONO(113)=X(1)+SX(114) 7.257756e+15 0.172 15.263
370. HX(9) + HONO(113) ⇔ X(1) + SX(178) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [ONOH;H*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.94
S298 (cal/mol*K) = -11.57
G298 (kcal/mol) = -1.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), SX(178); HONO(113), SX(178); ! Estimated using template [N;H*] for rate rule [ONOH;H*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW HX(9)+HONO(113)=X(1)+SX(178) 1.007683e+16 0.178 59.585
371. NO_X(24) + H2O2X(99) ⇔ HOX(13) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.4+14.8
SurfaceArrhenius(A=(8.22192e+15,'m^2/(mol*s)'), n=0.078, Ea=(50.7539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Donating;*N] + [O-R;Abstracting] for rate rule [HO-OH;*N=O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -0.94
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -0.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using average of templates [Donating;*N] + [O-R;Abstracting] for rate rule [HO-OH;*N=O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO_X(24)+H2O2X(99)=HOX(13)+HONO(113) 8.221922e+19 0.078 12.130
372. HX(9) + ONOOH(149) ⇔ HOX(13) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -45.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+ONOOH(149)=HOX(13)+HONO(113) 2.000000e+19 0.000 14.575
373. HOX(13) + HONO(113) ⇔ X(1) + SX(183) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+9.1+11.0+11.9
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(110.854,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;HO*] for rate rule [HONO;HO*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW Ea raised from 109.7 to 110.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.21
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = 26.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(13), SX(183); HONO(113), SX(183); ! Estimated using template [O;HO*] for rate rule [HONO;HO*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 109.7 to 110.9 kJ/mol to match endothermicity of reaction. HOX(13)+HONO(113)=X(1)+SX(183) 4.663940e+19 -0.258 26.495
374. HOX(13) + HONO(113) ⇔ X(1) + SX(184) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;HO*] Euclidian distance = 4.47213595499958 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 36.93
S298 (cal/mol*K) = -13.86
G298 (kcal/mol) = 41.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(13), SX(184); HONO(113), SX(184); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;HO*] ! Euclidian distance = 4.47213595499958 ! family: Surface_Addition_Single_vdW HOX(13)+HONO(113)=X(1)+SX(184) 1.007683e+16 0.178 59.585
375. HOX(13) + HONO(113) ⇔ OX(10) + SX(114) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.4+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(52.2748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.49
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = 13.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+HONO(113)=OX(10)+SX(114) 1.814000e+20 0.000 12.494
376. HOX(13) + HONO(113) ⇔ OX(10) + SX(178) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = -15.99
G298 (kcal/mol) = -2.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+HONO(113)=OX(10)+SX(178) 1.075000e+19 0.097 26.500
377. HONO(113) + H2OX(14) ⇔ HOX(13) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.4+10.9+12.1
SurfaceArrhenius(A=(3.575e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(144.518,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 34.54
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = 37.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+H2OX(14)=HOX(13)+SX(114) 3.575000e+20 -0.199 34.541
378. HONO(113) + H2OX(14) ⇔ HOX(13) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+12.2+13.2+13.8
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(60.0092,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.34
S298 (cal/mol*K) = -24.38
G298 (kcal/mol) = 21.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+H2OX(14)=HOX(13)+SX(178) 1.974492e+19 0.010 14.343
379. HONO(113) + H2OX(14) ⇔ HX(9) + SX(183) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+5.7+9.0+10.6
SurfaceArrhenius(A=(8.40167e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(190.866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 190.3 to 190.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.49
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = 49.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 190.3 to 190.9 kJ/mol to match endothermicity of reaction. HONO(113)+H2OX(14)=HX(9)+SX(183) 8.401673e+19 -0.094 45.618
380. HONO(113) + H2OX(14) ⇔ HX(9) + SX(184) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+2.9+7.1+9.1
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(237.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 235.2 to 237.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.21
S298 (cal/mol*K) = -26.67
G298 (kcal/mol) = 64.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 235.2 to 237.0 kJ/mol to match endothermicity of reaction. HONO(113)+H2OX(14)=HX(9)+SX(184) 1.974492e+19 0.010 56.656
381. NH_X(37) + HONO(113) ⇔ HOX(13) + HN2OX(116) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+10.9+12.4+13.2
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=NH] for rate rule [O-N=R;*=NH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.82
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = 6.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=NH] for rate rule [O-N=R;*=NH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW NH_X(37)+HONO(113)=HOX(13)+HN2OX(116) 1.248121e+16 0.969 18.903
382. NH_X(37) + HONO(113) ⇔ NO_X(24) + H2NOX(103) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.9
SurfaceArrhenius(A=(4.15895e+13,'m^2/(mol*s)'), n=0.820356, Ea=(91.6797,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.93
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -4.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NH_X(37)+HONO(113)=NO_X(24)+H2NOX(103) 4.158951e+17 0.820 21.912
383. NH_X(37) + HONO(113) ⇔ HX(9) + SX(118) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+6.4+9.6+11.2
SurfaceArrhenius(A=(7.20477e+12,'m^2/(mol*s)'), n=0.894608, Ea=(174.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 41.80
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = 44.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+HONO(113)=HX(9)+SX(118) 7.204773e+16 0.895 41.802
384. NH_X(37) + HONO(113) ⇔ N_X(23) + SX(114) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+11.7+13.2+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(87.5492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.92
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = 20.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+HONO(113)=N_X(23)+SX(114) 1.814000e+20 0.000 20.925
385. NH_X(37) + HONO(113) ⇔ N_X(23) + SX(178) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+11.8+13.2+13.8
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.73
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = 3.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+HONO(113)=N_X(23)+SX(178) 4.415937e+19 0.049 18.093
386. NHO_X(51) + HONO(113) ⇔ HOX(13) + SX(117) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.6+12.9+13.6
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(77.7481,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-N=R] Euclidian distance = 4.47213595499958 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.58
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = 20.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-N=R] ! Euclidian distance = 4.47213595499958 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HOX(13)+SX(117) 1.787500e+20 -0.199 18.582
387. NHO_X(51) + HONO(113) ⇔ NO2_X(25) + H2NOX(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+12.8+13.7+14.2
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.04
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = 11.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO2_X(25)+H2NOX(73) 1.787500e+20 -0.199 13.100
388. NHO_X(51) + HONO(113) ⇔ NO_X(24) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-O] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.30
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = 0.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-O] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO_X(24)+SX(114) 9.872462e+18 0.010 6.101 DUPLICATE
389. NHO_X(51) + HONO(113) ⇔ HX(9) + SX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+4.9+8.4+10.1
SurfaceArrhenius(A=(4.20084e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(199.613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 47.71
S298 (cal/mol*K) = -5.32
G298 (kcal/mol) = 49.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HNO;Adsorbate2] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HX(9)+SX(151) 4.200836e+19 -0.094 47.709
390. NHO_X(51) + HONO(113) ⇔ HOX(13) + SX(118) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.3+12.0+12.8
SurfaceArrhenius(A=(4.20084e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(96.5479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Adsorbate1;O-R] + [N;Adsorbate2] for rate rule [ONR;O-N=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.08
S298 (cal/mol*K) = -18.83
G298 (kcal/mol) = 28.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using average of templates [Adsorbate1;O-R] + [N;Adsorbate2] for rate rule [ONR;O-N=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HOX(13)+SX(118) 4.200836e+19 -0.094 23.076
391. NHO_X(51) + HONO(113) ⇔ NO2_X(25) + H2NOX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.33
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = 7.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO2_X(25)+H2NOX(103) 9.872462e+18 0.010 6.101
392. NHO_X(51) + HONO(113) ⇔ NO_X(24) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+11.9+12.9+13.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(60.4792,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONR;N-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.45
S298 (cal/mol*K) = -22.44
G298 (kcal/mol) = 21.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONR;N-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO_X(24)+SX(115) 9.872462e+18 0.010 14.455
393. NHO_X(51) + HONO(113) ⇔ HX(9) + SX(152) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7+0.7+5.4+7.8
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(275.098,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 65.75
S298 (cal/mol*K) = -20.41
G298 (kcal/mol) = 71.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HX(9)+SX(152) 9.872462e+18 0.010 65.750
394. NHO_X(51) + HONO(113) ⇔ NO_X(24) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-R] Euclidian distance = 5.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.30
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = 0.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-R] ! Euclidian distance = 5.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO_X(24)+SX(114) 9.872462e+18 0.010 6.101 DUPLICATE
395. NHO_X(51) + HONO(113) ⇔ NO_X(24) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONOH;N-R] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -22.50
S298 (cal/mol*K) = -22.07
G298 (kcal/mol) = -15.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONOH;N-R] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=NO_X(24)+SX(178) 9.872462e+18 0.010 6.101
396. NHO_X(51) + HONO(113) ⇔ HX(9) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+7.3+10.0+11.3
SurfaceArrhenius(A=(4.20084e+15,'m^2/(mol*s)'), n=-0.0944745, Ea=(154.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] Euclidian distance = 5.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 38.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [HONO;Adsorbate2] ! Euclidian distance = 5.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HX(9)+SX(172) 4.200836e+19 -0.094 36.857
397. NHO_X(51) + HONO(113) ⇔ HX(9) + SX(185) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.0+11.0+12.0
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(115.105,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.51
S298 (cal/mol*K) = -19.18
G298 (kcal/mol) = 33.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;Adsorbate2] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+HONO(113)=HX(9)+SX(185) 9.872462e+18 0.010 27.511
398. N2O2X(126) + HOX(13) ⇔ NO_X(24) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+16.4+16.9+17.2
SurfaceArrhenius(A=(1.31333e+22,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -49.14
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -47.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW N2O2X(126)+HOX(13)=NO_X(24)+HONO(113) 1.313333e+22 0.000 8.072
399. ONONO(150) + HX(9) ⇔ NO_X(24) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.6+16.2+16.5
SurfaceArrhenius(A=(1.8974e+17,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -59.22
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -58.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(150)+HX(9)=NO_X(24)+HONO(113) 1.897396e+21 0.069 8.789
400. NO_X(24) + HONO(113) ⇔ X(1) + SX(172) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+3.1+7.1+9.1
SurfaceArrhenius(A=(8.99021e+14,'m^2/(mol*s)'), n=0.0334387, Ea=(228.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW Ea raised from 227.7 to 228.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.42
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 53.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(24), SX(172); HONO(113), SX(172); ! Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW ! Ea raised from 227.7 to 228.1 kJ/mol to match endothermicity of reaction. NO_X(24)+HONO(113)=X(1)+SX(172) 8.990207e+18 0.033 54.508
401. NO_X(24) + HONO(113) ⇔ X(1) + SX(185) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.07
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 47.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(24), SX(185); HONO(113), SX(185); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW NO_X(24)+HONO(113)=X(1)+SX(185) 1.007683e+16 0.178 59.585
402. NOX2(119) + HONO(113) ⇔ SX(137) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+5.8+9.0+10.7
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(175.874,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-N=R;*=NO] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 42.03
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-N=R;*=NO] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW NOX2(119)+HONO(113)=SX(137)+HOX(13) 1.248121e+16 0.969 42.035
403. NOX2(119) + HONO(113) ⇔ NO2_X(25) + HNOXX(100) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.2+10.0+11.4
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(148.927,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.59
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = 35.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+HONO(113)=NO2_X(25)+HNOXX(100) 1.248121e+16 0.969 35.594
404. NOX2(119) + HONO(113) ⇔ NO_X(24) + SX(133) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.6+12.8
SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-O;*=NO] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -4.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-O;*=NO] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW NOX2(119)+HONO(113)=NO_X(24)+SX(133) 5.297507e+16 1.055 30.787
405. NOX2(119) + HONO(113) ⇔ SX(155) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.1+8.1+10.1
SurfaceArrhenius(A=(3.62507e+12,'m^2/(mol*s)'), n=0.972954, Ea=(218.044,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 52.11
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = 53.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+HONO(113)=SX(155)+HX(9) 3.625068e+16 0.973 52.114
406. NOX2(119) + HONO(113) ⇔ X(1) + SX(186) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.3+7.1+9.4
SurfaceArrhenius(A=(1.00741e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(273.435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HONO;O*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW Ea raised from 271.0 to 273.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.76
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 66.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NOX2(119), SX(186); HONO(113), SX(186); ! Estimated using template [O;O*] for rate rule [HONO;O*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 271.0 to 273.4 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=X(1)+SX(186) 1.007409e+21 -0.129 65.353
407. NOX2(119) + HONO(113) ⇔ X(1) + SX(187) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-6.2+0.1+3.2
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(358.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;O*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW Ea raised from 356.6 to 358.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.23
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = 87.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NOX2(119), SX(187); HONO(113), SX(187); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;O*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW ! Ea raised from 356.6 to 358.9 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=X(1)+SX(187) 1.007683e+16 0.178 85.776
408. NOX2(119) + HONO(113) ⇔ OX(10) + SX(188) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+5.6+9.1+10.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(204.676,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 202.6 to 204.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.43
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 51.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 202.6 to 204.7 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=OX(10)+SX(188) 1.814000e+20 0.000 48.919
409. NOX2(119) + HONO(113) ⇔ OX(10) + SX(189) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+5.8+9.0+10.6
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(182.982,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 181.8 to 183.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.45
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 45.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 181.8 to 183.0 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=OX(10)+SX(189) 1.075000e+19 0.097 43.734
410. NOX2(119) + HONO(113) ⇔ N_X(23) + SX(181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+5.7+9.2+11.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(201.415,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 200.8 to 201.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.99
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = 48.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 200.8 to 201.4 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=N_X(23)+SX(181) 1.814000e+20 0.000 48.139
411. NOX2(119) + HONO(113) ⇔ N_X(23) + SX(182) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.2+6.1+8.5
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(279.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW Ea raised from 276.8 to 279.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.15
S298 (cal/mol*K) = -16.25
G298 (kcal/mol) = 70.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 276.8 to 279.0 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(113)=N_X(23)+SX(182) 4.415937e+19 0.049 66.686
412. ONONO(150) + HOX(13) ⇔ NO2_X(25) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -29.22
S298 (cal/mol*K) = 5.29
G298 (kcal/mol) = -30.80
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(150)+HOX(13)=NO2_X(25)+HONO(113) 4.000000e+19 0.000 14.575
413. NO_X(24) + ONOOH(149) ⇔ NO2_X(25) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+14.3+15.0+15.4
SurfaceArrhenius(A=(8.45e+15,'m^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*N] for rate rule [O-O;*N=O] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -17.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*N] for rate rule [O-O;*N=O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW NO_X(24)+ONOOH(149)=NO2_X(25)+HONO(113) 8.450000e+19 0.156 9.686
414. NO2_X(25) + HONO(113) ⇔ OX(10) + SX(172) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.4+13.1+13.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(92.1149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 90.6 to 92.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.65
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 90.6 to 92.1 kJ/mol to match endothermicity of reaction. NO2_X(25)+HONO(113)=OX(10)+SX(172) 1.814000e+20 0.000 22.016
415. NO2_X(25) + HONO(113) ⇔ OX(10) + SX(185) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.31
S298 (cal/mol*K) = -20.25
G298 (kcal/mol) = 18.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW NO2_X(25)+HONO(113)=OX(10)+SX(185) 1.075000e+19 0.097 26.500
416. N_X(23) + HONO(113) ⇔ N2O_X(47) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+9.2+11.1+12.0
SurfaceArrhenius(A=(1.09775e+11,'m^2/(mol*s)'), n=1.02854, Ea=(93.4698,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*#N] for rate rule [O-N=R;*#N] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.50
S298 (cal/mol*K) = -1.42
G298 (kcal/mol) = 3.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*#N] for rate rule [O-N=R;*#N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW N_X(23)+HONO(113)=N2O_X(47)+HOX(13) 1.097746e+15 1.029 22.340
417. N_X(23) + HONO(113) ⇔ NO_X(24) + HNOX(123) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.9+11.0+12.1
SurfaceArrhenius(A=(3.17675e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*#N] for rate rule [N-O;*#N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.91
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = -14.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*#N] for rate rule [N-O;*#N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N_X(23)+HONO(113)=NO_X(24)+HNOX(123) 3.176748e+18 0.209 28.348
418. N_X(23) + HONO(113) ⇔ N2O2X(127) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+9.1+11.0+12.0
SurfaceArrhenius(A=(5.90531e+12,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.15
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = 25.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+HONO(113)=N2O2X(127)+HX(9) 5.905306e+16 0.619 25.344
419. N2_X(50) + HONO(113) ⇔ NO2_X(25) + HN2X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.9+9.7+11.1
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(162.165,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 161.7 to 162.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.65
S298 (cal/mol*K) = -24.08
G298 (kcal/mol) = 45.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 161.7 to 162.2 kJ/mol to match endothermicity of reaction. N2_X(50)+HONO(113)=NO2_X(25)+HN2X(84) 1.974492e+19 0.010 38.758
420. N2_X(50) + HONO(113) ⇔ NO_X(24) + NNOHX(90) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+9.3+11.3+12.3
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(115.82,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [NN;N-R] for rate rule [N2;N-O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 114.2 to 115.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.30
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = 37.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;N-R] for rate rule [N2;N-O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 114.2 to 115.8 kJ/mol to match endothermicity of reaction. N2_X(50)+HONO(113)=NO_X(24)+NNOHX(90) 1.974492e+19 0.010 27.682
421. HONO(113) + HONO(113) ⇔ HOX(13) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.5+11.5+12.5
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(118.754,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-N=R] Euclidian distance = 5.385164807134504 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.38
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 29.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-N=R] ! Euclidian distance = 5.385164807134504 ! family: Surface_Dual_Adsorption_vdW HONO(113)+HONO(113)=HOX(13)+SX(172) 1.787500e+20 -0.199 28.383
422. HONO(113) + HONO(113) ⇔ NO2_X(25) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.5+12.8+13.5
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(80.4274,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] Euclidian distance = 5.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.22
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 19.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] ! Euclidian distance = 5.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+HONO(113)=NO2_X(25)+SX(114) 1.787500e+20 -0.199 19.223
423. HONO(113) + HONO(113) ⇔ NO_X(24) + SX(183) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-O] Euclidian distance = 5.0990195135927845 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 3.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-O] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Dual_Adsorption_vdW HONO(113)+HONO(113)=NO_X(24)+SX(183) 9.872462e+18 0.010 6.101
424. HONO(113) + HONO(113) ⇔ HOX(13) + SX(185) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+10.8+12.2+12.9
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(80.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-N=R] Euclidian distance = 5.0 family: Surface_Dual_Adsorption_vdW Ea raised from 79.6 to 80.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.04
S298 (cal/mol*K) = -18.50
G298 (kcal/mol) = 24.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-N=R] ! Euclidian distance = 5.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 79.6 to 80.3 kJ/mol to match endothermicity of reaction. HONO(113)+HONO(113)=HOX(13)+SX(185) 9.872462e+18 0.010 19.184
425. HONO(113) + HONO(113) ⇔ NO2_X(25) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.98
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = 3.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW HONO(113)+HONO(113)=NO2_X(25)+SX(178) 9.872462e+18 0.010 6.101
426. HONO(113) + HONO(113) ⇔ NO_X(24) + SX(184) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.6+13.4+13.8
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(47.201,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONOH;N-O] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW Ea raised from 45.6 to 47.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.89
S298 (cal/mol*K) = -23.67
G298 (kcal/mol) = 17.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONOH;N-O] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 45.6 to 47.2 kJ/mol to match endothermicity of reaction. HONO(113)+HONO(113)=NO_X(24)+SX(184) 9.872462e+18 0.010 11.281
427. HNO2(190) ⇔ HONO(124) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -75.06
! Template reaction: Intra_Disproportionation ! Flux pairs: HNO2(190), HONO(124); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation HNO2(190)=HONO(124) 3.898000e+11 0.486 5.464
431. X(1) + X(1) + HONO(124) ⇔ SX(133) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(133); X(1), SX(133); HONO(124), SX(133); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HONO(124)=SX(133) 7.300e-02 0.201 0.000 STICK
432. X(1) + X(1) + HONO(124) ⇔ OX(10) + HNOX(123) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -34.94
S298 (cal/mol*K) = -46.27
G298 (kcal/mol) = -21.15
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HONO(124), OX(10); HONO(124), HNOX(123); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HONO(124)=OX(10)+HNOX(123) 1.000e-02 0.000 10.000 STICK
434. OH(30) + H2NO2(192) ⇔ HONO(124) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.85
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -83.83
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2NO2(192), HONO(124); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(30)+H2NO2(192)=HONO(124)+H2O(3) 4.800000e+06 2.000 -1.190
435. OH(30) + H2NO2(193) ⇔ HONO(124) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -91.58
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -90.60
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+H2NO2(193)=HONO(124)+H2O(3) 1.904881e+06 2.000 -1.190
437. NO2(26) + NOHJJ(64) ⇔ NO(5) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.92
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -55.87
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+NOHJJ(64)=NO(5)+HONO(124) 5.800000e+04 2.690 -1.600
439. NO(5) + HONO(124) ⇔ HN2O3(194) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.0+1.5+2.8
Arrhenius(A=(0.000614,'m^3/(mol*s)'), n=2.756, Ea=(116.389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond Ea raised from 113.3 to 116.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.08
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = 37.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O3(194); HONO(124), HN2O3(194); ! Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond ! Ea raised from 113.3 to 116.4 kJ/mol to match endothermicity of reaction. NO(5)+HONO(124)=HN2O3(194) 6.140000e+02 2.756 27.818
440. NO(5) + HONO(124) ⇔ HN2O3(195) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+0.3+1.5+2.1
Arrhenius(A=(2.46361e+13,'m^3/(mol*s)'), n=-2.642, Ea=(99.8145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;N3J] + [N3d_R;YJ] for rate rule [N3d-NonDe_Od;N3dJ_O] Euclidian distance = 4.47213595499958 family: R_Addition_MultipleBond Ea raised from 96.0 to 99.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.95
S298 (cal/mol*K) = -34.80
G298 (kcal/mol) = 33.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O3(195); HONO(124), HN2O3(195); ! Estimated using average of templates [R_R;N3J] + [N3d_R;YJ] for rate rule [N3d-NonDe_Od;N3dJ_O] ! Euclidian distance = 4.47213595499958 ! family: R_Addition_MultipleBond ! Ea raised from 96.0 to 99.8 kJ/mol to match endothermicity of reaction. NO(5)+HONO(124)=HN2O3(195) 2.463609e+19 -2.642 23.856
441. NONO(196) ⇔ HONO(124) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -45.42
S298 (cal/mol*K) = 35.75
G298 (kcal/mol) = -56.08
! Template reaction: 1,3_NH3_elimination ! Flux pairs: NONO(196), HONO(124); NONO(196), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination NONO(196)=HONO(124)+NH3(6) 1.358553e+06 1.855 59.068
442. S(197) ⇔ HONO(124) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4-0.9+3.7+6.1
Arrhenius(A=(2.71711e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = 35.78
G298 (kcal/mol) = -35.67
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(197), HONO(124); S(197), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_NH3_elimination S(197)=HONO(124)+NH3(6) 2.717106e+06 1.855 59.068
443. NH2(34) + H2NO2(192) ⇔ HONO(124) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.55
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -72.03
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2NO2(192), HONO(124); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2(34)+H2NO2(192)=HONO(124)+NH3(6) 3.600000e+06 1.940 -1.150
444. NH2(34) + H2NO2(193) ⇔ HONO(124) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -80.28
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -78.80
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+H2NO2(193)=HONO(124)+NH3(6) 9.099451e+05 1.940 -1.150
445. NO2(26) + NNOH(67) ⇔ N2O(7) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.86
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -63.00
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); NNOH(67), N2O(7); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+NNOH(67)=N2O(7)+HONO(124) 5.880000e+04 2.690 -1.600
446. NO2(26) + ONHN(68) ⇔ N2O(7) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.92
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -79.52
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+ONHN(68)=N2O(7)+HONO(124) 5.800000e+04 2.690 -1.600
447. NO2(26) + HNNO(69) ⇔ N2O(7) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.72
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -54.89
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNNO(69)=N2O(7)+HONO(124) 5.800000e+04 2.690 -1.600
448. HONO(124) + NH2_X(35) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.84
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 25.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(179); NH2_X(35), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HONO(124)+NH2_X(35)=SX(179) 5.000e-02 0.000 17.462 STICK
449. HONO(124) + NH2_X(35) ⇔ SX(180) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 17.06
S298 (cal/mol*K) = -42.89
G298 (kcal/mol) = 29.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(180); NH2_X(35), SX(180); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HONO(124)+NH2_X(35)=SX(180) 5.000e-02 0.000 17.462 STICK
450. HX(9) + HONO(124) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -30.49
G298 (kcal/mol) = 5.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(114); HX(9), SX(114); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HONO(124)=SX(114) 5.000e-02 0.000 17.462 STICK
451. HX(9) + HONO(124) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -44.35
G298 (kcal/mol) = -10.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(178); HX(9), SX(178); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HONO(124)=SX(178) 5.000e-02 0.000 17.462 STICK
452. HOX(13) + HONO(124) ⇔ SX(183) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.45
S298 (cal/mol*K) = -34.33
G298 (kcal/mol) = 17.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(183); HOX(13), SX(183); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+HONO(124)=SX(183) 5.000e-02 0.000 17.462 STICK
453. HOX(13) + HONO(124) ⇔ SX(184) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(79.1443,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 76.0 to 79.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.17
S298 (cal/mol*K) = -46.64
G298 (kcal/mol) = 32.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(184); HOX(13), SX(184); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 76.0 to 79.1 kJ/mol to match endothermicity of reaction. HOX(13)+HONO(124)=SX(184) 5.000e-02 0.000 18.916 STICK
454. NO_X(24) + HONO(124) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(150.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 149.2 to 150.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.66
S298 (cal/mol*K) = -28.19
G298 (kcal/mol) = 44.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(172); NO_X(24), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 149.2 to 150.2 kJ/mol to match endothermicity of reaction. NO_X(24)+HONO(124)=SX(172) 5.000e-02 0.000 35.891 STICK
455. NO_X(24) + HONO(124) ⇔ SX(185) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(112.209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.1 to 112.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.31
S298 (cal/mol*K) = -41.47
G298 (kcal/mol) = 38.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(185); NO_X(24), SX(185); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.1 to 112.2 kJ/mol to match endothermicity of reaction. NO_X(24)+HONO(124)=SX(185) 5.000e-02 0.000 26.819 STICK
456. NOX2(119) + HONO(124) ⇔ SX(186) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.543,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.5 to 195.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.00
S298 (cal/mol*K) = -37.73
G298 (kcal/mol) = 57.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(186); NOX2(119), SX(186); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.5 to 195.5 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(124)=SX(186) 5.000e-02 0.000 46.736 STICK
457. NOX2(119) + HONO(124) ⇔ SX(187) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.997,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 278.1 to 281.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.47
S298 (cal/mol*K) = -38.82
G298 (kcal/mol) = 78.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HONO(124), SX(187); NOX2(119), SX(187); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 278.1 to 281.0 kJ/mol to match endothermicity of reaction. NOX2(119)+HONO(124)=SX(187) 5.000e-02 0.000 67.160 STICK
458. NO2(26) + HNO3(162) ⇔ ONOOJ(59) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = 3.05
G298 (kcal/mol) = -41.10
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HNO3(162), ONOOJ(59); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNO3(162)=ONOOJ(59)+HONO(124) 5.880000e+04 2.690 -1.600
459. NO2(26) + HNO3(163) ⇔ ONOOJ(59) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.92
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -47.87
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNO3(163)=ONOOJ(59)+HONO(124) 5.800000e+04 2.690 -1.600
461. NO2(26) + HNO3(164) ⇔ ONOOJ(59) + HONO(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.0
Arrhenius(A=(3.39146e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.62
S298 (cal/mol*K) = 30.40
G298 (kcal/mol) = -34.68
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NO2(26), HONO(124); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NO2(26)+HNO3(164)=ONOOJ(59)+HONO(124) 3.391460e-01 3.755 8.482
462. NO2(26) + HN2O2(168) ⇔ N2O2(70) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -15.62
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = -16.29
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HN2O2(168), N2O2(70); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O2(168)=N2O2(70)+HONO(124) 5.880000e+04 2.690 -1.600
463. NO2(26) + HN2O2(169) ⇔ N2O2(70) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -0.45
G298 (kcal/mol) = -23.03
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O2(169)=N2O2(70)+HONO(124) 5.800000e+04 2.690 -1.600
464. NO2(26) + H2NO2(192) ⇔ HONO(124) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.8+8.1
Arrhenius(A=(117600,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.69
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -44.11
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); H2NO2(192), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation NO2(26)+H2NO2(192)=HONO(124)+HONO(124) 1.176000e+05 2.690 -1.600
465. NO2(26) + H2NO2(193) ⇔ HONO(124) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.42
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -50.87
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO2(193)=HONO(124)+HONO(124) 5.800000e+04 2.690 -1.600
466. O(27) + H(29) ⇔ OH(30) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 4 H + O <=> HO in Birad_R_Recombination/training This reaction matched rate rule [H_rad;O_birad] family: Birad_R_Recombination""")
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Template reaction: Birad_R_Recombination ! Flux pairs: H(29), OH(30); O(27), OH(30); ! Matched reaction 4 H + O <=> HO in Birad_R_Recombination/training ! This reaction matched rate rule [H_rad;O_birad] ! family: Birad_R_Recombination O(27)+H(29)=OH(30) 1.000000e+13 0.000 0.000
467. O(27) + HO2(57) ⇔ O2(2) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.0+5.3
Arrhenius(A=(3820.63,'m^3/(mol*s)'), n=0.685179, Ea=(22.1161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_atom_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;O_atom_triplet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); O(27), OH(30); ! Estimated using average of templates [X_H;O_atom_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;O_atom_triplet] ! Euclidian distance = 2.0 ! family: H_Abstraction O(27)+HO2(57)=O2(2)+OH(30) 3.820630e+09 0.685 5.286
469. O(27) + NNHJ(63) ⇔ N2(4) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 81 HN2 + O <=> HO-2 + N2 in Disproportionation/training This reaction matched rate rule [O_atom_triplet;N3d/H_d_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -110.32
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -109.62
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); NNHJ(63), N2(4); ! Matched reaction 81 HN2 + O <=> HO-2 + N2 in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;N3d/H_d_Nrad] ! family: Disproportionation O(27)+NNHJ(63)=N2(4)+OH(30) 1.700000e+08 1.500 -0.890
470. N2(4) + OH(30) ⇔ NNOH(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-4.9-2.0-0.7
Arrhenius(A=(5.59455e+19,'m^3/(mol*s)'), n=-4.51667, Ea=(212.183,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3t_N3t;YJ] for rate rule [N3t_N3t;OJ_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 206.0 to 212.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.24
S298 (cal/mol*K) = -28.35
G298 (kcal/mol) = 57.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), NNOH(67); N2(4), NNOH(67); ! Estimated using template [N3t_N3t;YJ] for rate rule [N3t_N3t;OJ_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 206.0 to 212.2 kJ/mol to match endothermicity of reaction. N2(4)+OH(30)=NNOH(67) 5.594553e+25 -4.517 50.713
471. O(27) + NOHJJ(64) ⇔ NO(5) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -81.12
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -80.93
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+NOHJJ(64)=NO(5)+OH(30) 3.300000e+08 1.500 -0.890
472. O(27) + HNO(65) ⇔ NO(5) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.7+7.8+8.0
Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 652 HNO_r + O_rad <=> HO + NO in H_Abstraction/training This reaction matched rate rule [OH_rad_H;N3d_rad] family: H_Abstraction""")
H298 (kcal/mol) = -54.19
S298 (cal/mol*K) = 1.78
G298 (kcal/mol) = -54.72
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); O(27), OH(30); ! Matched reaction 652 HNO_r + O_rad <=> HO + NO in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;N3d_rad] ! family: H_Abstraction O(27)+HNO(65)=NO(5)+OH(30) 4.500000e+11 0.720 0.660
474. O(27) + NNOH(67) ⇔ N2O(7) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -89.06
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -88.07
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); NNOH(67), N2O(7); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+NNOH(67)=N2O(7)+OH(30) 3.300000e+08 1.500 -0.360
475. O(27) + ONHN(68) ⇔ N2O(7) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -104.58
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+ONHN(68)=N2O(7)+OH(30) 2.645406e+08 1.500 -0.350
476. O(27) + HNNO(69) ⇔ N2O(7) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;NH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.92
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -79.96
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_atom_triplet;NH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HNNO(69)=N2O(7)+OH(30) 2.645406e+08 1.500 -0.350
477. N2O(7) + OH(30) ⇔ HN2O2(199) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5-0.9+1.3+2.4
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(129.884,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ_pri] for rate rule [Od_Nd;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 127.0 to 129.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.35
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = 38.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HN2O2(199); N2O(7), HN2O2(199); ! Estimated using template [R_R;OJ_pri] for rate rule [Od_Nd;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 127.0 to 129.9 kJ/mol to match endothermicity of reaction. N2O(7)+OH(30)=HN2O2(199) 1.121894e+13 -0.377 31.043
478. N2O(7) + OH(30) ⇔ HN2O2(200) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(1.95568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;OJ_pri] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -70.20
G298 (kcal/mol) = 10.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HN2O2(200); N2O(7), HN2O2(200); ! Estimated using an average for rate rule [R_R;OJ_pri] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond N2O(7)+OH(30)=HN2O2(200) 1.121894e+13 -0.377 0.467
479. N2O(7) + OH(30) ⇔ HN2O2(168) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.0+5.3+5.4
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(17.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ_pri] for rate rule [N1dc_R;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 12.6 to 17.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.02
S298 (cal/mol*K) = -32.34
G298 (kcal/mol) = 12.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HN2O2(168); N2O(7), HN2O2(168); ! Estimated using template [R_R;OJ_pri] for rate rule [N1dc_R;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 12.6 to 17.1 kJ/mol to match endothermicity of reaction. N2O(7)+OH(30)=HN2O2(168) 1.121894e+13 -0.377 4.087
480. O(27) + HNO3(162) ⇔ ONOOJ(59) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = 5.94
G298 (kcal/mol) = -66.17
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HNO3(162), ONOOJ(59); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HNO3(162)=ONOOJ(59)+OH(30) 3.300000e+08 1.500 -0.360
481. O(27) + HNO3(163) ⇔ ONOOJ(59) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -71.13
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -72.93
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+HNO3(163)=ONOOJ(59)+OH(30) 2.645406e+08 1.500 -0.350
482. O(27) + ONOOH(148) ⇔ ONOOJ(59) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.62
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = -16.45
! Template reaction: H_Abstraction ! Flux pairs: ONOOH(148), ONOOJ(59); O(27), OH(30); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(27)+ONOOH(148)=ONOOJ(59)+OH(30) 8.700000e+12 0.000 4.750
483. O(27) + HNO3(164) ⇔ ONOOJ(59) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;O_atom_triplet] for rate rule [N5dc/H/NonDeOO;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.82
S298 (cal/mol*K) = 33.28
G298 (kcal/mol) = -59.74
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); O(27), OH(30); ! Estimated using template [N5dc_H;O_atom_triplet] for rate rule [N5dc/H/NonDeOO;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(27)+HNO3(164)=ONOOJ(59)+OH(30) 1.700000e+08 1.500 2.360
484. O(27) + HN2O2(168) ⇔ N2O2(70) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HN2O2(168), N2O2(70); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O2(168)=N2O2(70)+OH(30) 3.300000e+08 1.500 -0.360
485. O(27) + HN2O2(169) ⇔ N2O2(70) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -47.37
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -48.10
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O2(169)=N2O2(70)+OH(30) 2.645406e+08 1.500 -0.350
486. N2O2(70) + OH(30) ⇔ HN2O3(201) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.9+6.7+7.3
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.63
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = 2.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HN2O3(201); N2O2(70), HN2O3(201); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond N2O2(70)+OH(30)=HN2O3(201) 2.339932e+07 2.021 7.142
487. N2O2(70) + OH(30) ⇔ HN2O3(195) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+3.4+2.9+2.4
Arrhenius(A=(1.97699e+30,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-OneDe_Od;OJ_pri] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -24.73
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -14.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HN2O3(195); N2O2(70), HN2O3(195); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-OneDe_Od;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond N2O2(70)+OH(30)=HN2O3(195) 1.976994e+36 -8.040 12.500
488. O(27) + H2NO2(192) ⇔ OH(30) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.8
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = -69.17
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2NO2(192), HONO(124); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(27)+H2NO2(192)=OH(30)+HONO(124) 6.600000e+08 1.500 -0.360
489. O(27) + H2NO2(193) ⇔ OH(30) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -75.63
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -75.94
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+H2NO2(193)=OH(30)+HONO(124) 2.645406e+08 1.500 -0.350
491. OH(30) + HONO(124) ⇔ H2NO3(202) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+2.4+4.4+5.4
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(90.0649,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 85.3 to 90.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -33.95
G298 (kcal/mol) = 30.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO3(202); HONO(124), H2NO3(202); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 85.3 to 90.1 kJ/mol to match endothermicity of reaction. OH(30)+HONO(124)=H2NO3(202) 1.169966e+07 2.021 21.526
492. OH(30) + HONO(124) ⇔ H2NO3(203) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.80
S298 (cal/mol*K) = -35.62
G298 (kcal/mol) = 6.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO3(203); HONO(124), H2NO3(203); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OH(30)+HONO(124)=H2NO3(203) 9.884968e+35 -8.040 12.500
493. O(27) + H2O(3) ⇔ OH(30) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.4+4.9+5.7
Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K'), comment="""Matched reaction 379 H2O + O_rad <=> HO + OH_p23 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = 15.96
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = 14.66
! Template reaction: H_Abstraction ! Flux pairs: H2O(3), OH(30); O(27), OH(30); ! Matched reaction 379 H2O + O_rad <=> HO + OH_p23 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;O_pri_rad] ! family: H_Abstraction O(27)+H2O(3)=OH(30)+OH(30) 5.260000e+09 1.200 17.830
494. OH(30) + OH(30) ⇔ HOOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.85e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=(0,'','+|-',0.5), Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C] family: R_Recombination""")
H298 (kcal/mol) = -50.31
S298 (cal/mol*K) = -31.99
G298 (kcal/mol) = -40.77
! Template reaction: R_Recombination ! Flux pairs: OH(30), HOOH(98); OH(30), HOOH(98); ! Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C] ! family: R_Recombination OH(30)+OH(30)=HOOH(98) 7.850000e+12 0.000 0.000
496. O2(S)(74) + HX(9) ⇔ HO2X(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -45.97
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -36.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HX(9), HO2X(95); O2(S)(74), HO2X(95); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond O2(S)(74)+HX(9)=HO2X(95) 1.000e-01 0.000 17.462 STICK
497. O2(S)(72) + HX(9) ⇔ X(1) + HO2X(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+11.1+11.7+12.0
SurfaceArrhenius(A=(1.45155e+12,'m^2/(mol*s)'), n=0.171837, Ea=(29.6682,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [O=O;H*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -52.44
S298 (cal/mol*K) = -9.09
G298 (kcal/mol) = -49.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: O2(S)(72), HO2X(95); HX(9), HO2X(95); ! Estimated using template [O;H*] for rate rule [O=O;H*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW O2(S)(72)+HX(9)=X(1)+HO2X(95) 1.451551e+16 0.172 7.091
499. N2(4) + HO2X(95) ⇔ SX(204) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(173.265,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 169.4 to 173.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.50
S298 (cal/mol*K) = -42.26
G298 (kcal/mol) = 53.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2(4), SX(204); HO2X(95), SX(204); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 169.4 to 173.3 kJ/mol to match endothermicity of reaction. N2(4)+HO2X(95)=SX(204) 1.000e-01 0.000 41.411 STICK
500. N2O(7) + HO2X(95) ⇔ SX(205) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(102.642,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 95.4 to 102.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.81
S298 (cal/mol*K) = -68.26
G298 (kcal/mol) = 43.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), SX(205); HO2X(95), SX(205); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 95.4 to 102.6 kJ/mol to match endothermicity of reaction. N2O(7)+HO2X(95)=SX(205) 5.000e-02 0.000 24.532 STICK
501. N2O(7) + HO2X(95) ⇔ SX(206) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(127.812,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 123.9 to 127.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.60
S298 (cal/mol*K) = -39.65
G298 (kcal/mol) = 41.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), SX(206); HO2X(95), SX(206); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 123.9 to 127.8 kJ/mol to match endothermicity of reaction. N2O(7)+HO2X(95)=SX(206) 5.000e-02 0.000 30.548 STICK
502. N2O(7) + HO2X(95) ⇔ SX(207) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.53
S298 (cal/mol*K) = -48.06
G298 (kcal/mol) = 18.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), SX(207); HO2X(95), SX(207); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HO2X(95)=SX(207) 5.000e-02 0.000 17.462 STICK
503. N2O(7) + HO2X(95) ⇔ SX(208) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -82.25
G298 (kcal/mol) = 33.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: N2O(7), SX(208); HO2X(95), SX(208); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond N2O(7)+HO2X(95)=SX(208) 5.000e-02 0.000 17.462 STICK
504. O2(S)(72) + HOX(13) ⇔ OX(10) + HO2X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -55.21
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -51.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2(S)(72)+HOX(13)=OX(10)+HO2X(95) 3.628000e+20 0.000 9.685
505. X(1) + HO3X(209) ⇔ OX(10) + HO2X(95) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.2+14.5+15.8
SurfaceArrhenius(A=(1.23586e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.93
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = -38.06
! Template reaction: Surface_Dissociation ! Flux pairs: HO3X(209), HO2X(95); HO3X(209), OX(10); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO3X(209)=OX(10)+HO2X(95) 1.235858e+21 0.624 31.096
506. H2O2X(99) + NH2_X(35) ⇔ HO2X(95) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.6+15.3+15.7
SurfaceArrhenius(A=(1.69e+20,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;*NH2] for rate rule [O-H;*NH2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -0.42
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -0.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*NH2] for rate rule [O-H;*NH2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2O2X(99)+NH2_X(35)=HO2X(95)+NH3_X(22) 1.690000e+20 0.156 9.686
507. HX(9) + SX(210) ⇔ HO2X(95) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -37.39
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -37.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW HX(9)+SX(210)=HO2X(95)+NH3_X(22) 2.000000e+19 0.000 14.575
508. OX(10) + H3NOX(96) ⇔ HO2X(95) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.5+13.2+14.0
SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(96.5923,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-O;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.09
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 24.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-O;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(10)+H3NOX(96)=HO2X(95)+NH2_X(35) 3.366667e+20 0.000 23.086
509. NH_X(37) + H2O2X(99) ⇔ HO2X(95) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+11.2+12.7+13.5
SurfaceArrhenius(A=(2.49624e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 9 used for O-R;*=NH Exact match found for rate rule [O-R;*=NH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.24
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = 13.47
! Template reaction: Surface_Abstraction_vdW ! From training reaction 9 used for O-R;*=NH ! Exact match found for rate rule [O-R;*=NH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NH_X(37)+H2O2X(99)=HO2X(95)+NH2_X(35) 2.496243e+16 0.969 18.903
510. X(1) + X(1) + H3NO2(211) ⇔ HO2X(95) + NH2_X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0152315, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.87
S298 (cal/mol*K) = -41.26
G298 (kcal/mol) = -29.57
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H3NO2(211), NH2_X(35); H3NO2(211), HO2X(95); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H3NO2(211)=HO2X(95)+NH2_X(35) 1.523e-02 0.077 4.500 STICK
511. X(1) + SX(210) ⇔ HO2X(95) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -25.76
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -23.00
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(210), HO2X(95); SX(210), NH2_X(35); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(210)=HO2X(95)+NH2_X(35) 6.610000e+17 1.589 15.913
512. O2(S)(72) + NH3_X(22) ⇔ HO2X(95) + NH2_X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+14.5+14.9+15.1
SurfaceArrhenius(A=(5.92348e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -40.80
S298 (cal/mol*K) = -17.19
G298 (kcal/mol) = -35.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+NH3_X(22)=HO2X(95)+NH2_X(35) 5.923477e+19 0.010 6.101
513. X(1) + X(1) + HOOH(98) ⇔ HX(9) + HO2X(95) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = 7.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HOOH(98), HX(9); HOOH(98), HO2X(95); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HOOH(98)=HX(9)+HO2X(95) 3.046e-02 0.077 4.500 STICK
514. X(1) + H2O2X(99) ⇔ HX(9) + HO2X(95) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.3+14.6+15.2
SurfaceArrhenius(A=(3.77e+21,'cm^2/(mol*s)'), n=-0.118, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 22 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 13.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(99), HX(9); H2O2X(99), HO2X(95); ! From training reaction 22 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(99)=HX(9)+HO2X(95) 3.770000e+21 -0.118 17.800
515. O2(S)(72) + H2_ads(89) ⇔ HX(9) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+13.8+14.5+14.9
SurfaceArrhenius(A=(1.68033e+16,'m^2/(mol*s)'), n=-0.0944745, Ea=(40.1691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=O;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.92
S298 (cal/mol*K) = -30.42
G298 (kcal/mol) = -54.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=O;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+H2_ads(89)=HX(9)+HO2X(95) 1.680335e+20 -0.094 9.601
516. OX(10) + H2O2X(99) ⇔ HOX(13) + HO2X(95) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+12.6+13.6+14.1
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(58.4926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [HO-OH;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = 15.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [HO-OH;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+H2O2X(99)=HOX(13)+HO2X(95) 4.030000e+19 0.000 13.980 DUPLICATE
517. OX(10) + H2O2X(99) ⇔ HOX(13) + HO2X(95) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+12.6+13.6+14.1
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(58.4926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 33 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = 15.26
! Template reaction: Surface_Abstraction_vdW ! From training reaction 33 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+H2O2X(99)=HOX(13)+HO2X(95) 4.030000e+19 0.000 13.980 DUPLICATE
518. X(1) + X(1) + OOO(212) ⇔ HOX(13) + HO2X(95) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0609262, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -43.37
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -32.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OOO(212), HO2X(95); OOO(212), HOX(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OOO(212)=HOX(13)+HO2X(95) 6.093e-02 0.077 4.500 STICK
519. X(1) + H2O3X(213) ⇔ HOX(13) + HO2X(95) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.4+16.8+17.6
SurfaceArrhenius(A=(1.322e+18,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.84
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = -45.68
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O3X(213), HO2X(95); H2O3X(213), HOX(13); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+H2O3X(213)=HOX(13)+HO2X(95) 1.322000e+18 1.589 15.913
520. O2(S)(72) + H2OX(14) ⇔ HOX(13) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.4+14.3+14.8
SurfaceArrhenius(A=(7.15e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.16
S298 (cal/mol*K) = -21.89
G298 (kcal/mol) = -26.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+H2OX(14)=HOX(13)+HO2X(95) 7.150000e+20 -0.199 13.100
521. HOX(13) + H2O2X(99) ⇔ HO2X(95) + H2OX(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.8+15.5+15.8
SurfaceArrhenius(A=(7.24799e+16,'m^2/(mol*s)'), n=0, Ea=(39.5839,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Donating;*O-H] + [O-H;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -9.28
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using average of templates [Donating;*O-H] + [O-H;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(13)+H2O2X(99)=HO2X(95)+H2OX(14) 7.247988e+20 0.000 9.461
522. HX(9) + H2O3X(213) ⇔ HO2X(95) + H2OX(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -68.78
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(9)+H2O3X(213)=HO2X(95)+H2OX(14) 4.000000e+19 0.000 14.575
523. HO2X(95) + NH_X(37) ⇔ OX(10) + H2NOX(103) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*O-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.86
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -20.67
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(95), OX(10); NH_X(37), H2NOX(103); ! Estimated using template [Abstracting;Donating] for rate rule [R-N=*;*O-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction HO2X(95)+NH_X(37)=OX(10)+H2NOX(103) 3.534912e+21 -0.017 14.114
524. N_X(23) + H2O2X(99) ⇔ HO2X(95) + NH_X(37) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.5+11.4+12.3
SurfaceArrhenius(A=(2.19549e+11,'m^2/(mol*s)'), n=1.02854, Ea=(93.4698,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for O-R;*#N Exact match found for rate rule [O-R;*#N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.55
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = 8.37
! Template reaction: Surface_Abstraction_vdW ! From training reaction 10 used for O-R;*#N ! Exact match found for rate rule [O-R;*#N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(23)+H2O2X(99)=HO2X(95)+NH_X(37) 2.195493e+15 1.029 22.340
525. O2(S)(72) + NH2_X(35) ⇔ HO2X(95) + NH_X(37) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -49.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW O2(S)(72)+NH2_X(35)=HO2X(95)+NH_X(37) 7.256000e+20 0.000 9.685
526. X(1) + SX(115) ⇔ HO2X(95) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.03
S298 (cal/mol*K) = 4.85
G298 (kcal/mol) = -22.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(115), HO2X(95); SX(115), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(115)=HO2X(95)+NH_X(37) 1.340000e+17 1.942 29.058
527. HO2X(95) + NHO_X(51) ⇔ NO_X(24) + H2O2X(99) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+17,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-H;*O] for rate rule [N-H;*O-O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -28.77
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -28.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-H;*O] for rate rule [N-H;*O-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HO2X(95)+NHO_X(51)=NO_X(24)+H2O2X(99) 6.566667e+21 0.000 8.072
528. HX(9) + ONOOH(149) ⇔ HO2X(95) + NHO_X(51) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -16.66
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -16.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW HX(9)+ONOOH(149)=HO2X(95)+NHO_X(51) 2.000000e+19 0.000 14.575
529. HO2X(95) + NHO_X(51) ⇔ X(1) + SX(214) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+10.6+12.6+13.6
SurfaceArrhenius(A=(1.00741e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(114.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 27.41
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = 28.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HO2X(95), SX(214); NHO_X(51), SX(214); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW HO2X(95)+NHO_X(51)=X(1)+SX(214) 1.007409e+21 -0.129 27.409
530. HO2X(95) + NHO_X(51) ⇔ X(1) + SX(215) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.69
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = 46.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HO2X(95), SX(215); NHO_X(51), SX(215); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HO2X(95)+NHO_X(51)=X(1)+SX(215) 1.007683e+16 0.178 59.585
531. HO2X(95) + NHO_X(51) ⇔ OX(10) + SX(114) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.22
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -15.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HO2X(95)+NHO_X(51)=OX(10)+SX(114) 1.814000e+20 0.000 9.685
532. HO2X(95) + NHO_X(51) ⇔ OX(10) + SX(115) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.47
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 5.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(95)+NHO_X(51)=OX(10)+SX(115) 1.075000e+19 0.097 26.500
534. NO_X(24) + HO2X(95) ⇔ X(1) + HNO3X(216) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+7.1+10.7+12.5
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(205.421,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 202.0 to 205.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.27
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = 47.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HO2X(95), HNO3X(216); NO_X(24), HNO3X(216); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 202.0 to 205.4 kJ/mol to match endothermicity of reaction. NO_X(24)+HO2X(95)=X(1)+HNO3X(216) 1.654881e+21 0.196 49.097
535. X(1) + ONOOH(149) ⇔ NO_X(24) + HO2X(95) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.22
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -31.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: ONOOH(149), HO2X(95); ONOOH(149), NO_X(24); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+ONOOH(149)=NO_X(24)+HO2X(95) 6.610000e+17 1.589 15.913
536. O2(S)(72) + NHO_X(51) ⇔ NO_X(24) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.0+14.4+14.7
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -70.00
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -64.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+NHO_X(51)=NO_X(24)+HO2X(95) 1.974492e+19 0.010 6.101
537. NOX2(119) + HO2X(95) ⇔ OX(10) + SX(133) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N=*;*O-OH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.03
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -20.73
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(95), OX(10); NOX2(119), SX(133); ! Estimated using template [Abstracting;Donating] for rate rule [N=*;*O-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction NOX2(119)+HO2X(95)=OX(10)+SX(133) 3.534912e+21 -0.017 14.114
538. O2(S)(72) + HNOXX(100) ⇔ NOX2(119) + HO2X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -84.07
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -80.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2(S)(72)+HNOXX(100)=NOX2(119)+HO2X(95) 3.628000e+20 0.000 9.685
539. X(1) + SX(217) ⇔ NOX2(119) + HO2X(95) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.12
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -26.42
! Template reaction: Surface_Dissociation ! Flux pairs: SX(217), HO2X(95); SX(217), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(217)=NOX2(119)+HO2X(95) 1.340000e+17 1.942 29.058
540. OX(10) + ONOOH(149) ⇔ NO2_X(25) + HO2X(95) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+12.6+13.5+13.9
SurfaceArrhenius(A=(2.015e+19,'cm^2/(mol*s)'), n=0, Ea=(52.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-O;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.46
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-O;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(10)+ONOOH(149)=NO2_X(25)+HO2X(95) 2.015000e+19 0.000 12.596 DUPLICATE
541. OX(10) + ONOOH(149) ⇔ NO2_X(25) + HO2X(95) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+12.6+13.5+13.9
SurfaceArrhenius(A=(2.015e+19,'cm^2/(mol*s)'), n=0, Ea=(52.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.46
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OX(10)+ONOOH(149)=NO2_X(25)+HO2X(95) 2.015000e+19 0.000 12.596 DUPLICATE
542. O2(S)(72) + HONO(113) ⇔ NO2_X(25) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.1+14.0+14.5
SurfaceArrhenius(A=(3.575e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = -44.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+HONO(113)=NO2_X(25)+HO2X(95) 3.575000e+20 -0.199 13.100
543. N_X(23) + HO2X(95) ⇔ OX(10) + HNOX(123) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*O-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.83
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -30.70
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(95), OX(10); N_X(23), HNOX(123); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*O-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(23)+HO2X(95)=OX(10)+HNOX(123) 3.534912e+21 -0.017 14.114
544. O2(S)(72) + NH_X(37) ⇔ N_X(23) + HO2X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -46.78
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -44.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2(S)(72)+NH_X(37)=N_X(23)+HO2X(95) 3.628000e+20 0.000 9.685
545. X(1) + HNO2X(125) ⇔ N_X(23) + HO2X(95) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.38
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -3.73
! Template reaction: Surface_Dissociation ! Flux pairs: HNO2X(125), HO2X(95); HNO2X(125), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HNO2X(125)=N_X(23)+HO2X(95) 1.340000e+17 1.942 29.058
546. N2_X(50) + HO2X(95) ⇔ X(1) + SX(204) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.2+4.2+6.4
SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N2;Adsorbate1] for rate rule [N2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 46.81
S298 (cal/mol*K) = -27.03
G298 (kcal/mol) = 54.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HO2X(95), SX(204); N2_X(50), SX(204); ! Estimated using template [N2;Adsorbate1] for rate rule [N2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW N2_X(50)+HO2X(95)=X(1)+SX(204) 2.015366e+16 0.178 59.585
547. N2_X(50) + HO2X(95) ⇔ OX(10) + NNOHX(90) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.8+11.8+12.8
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.37
S298 (cal/mol*K) = -32.15
G298 (kcal/mol) = 21.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2_X(50)+HO2X(95)=OX(10)+NNOHX(90) 2.150000e+19 0.097 26.500
548. N2X2(54) + HO2X(95) ⇔ X(1) + SX(218) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-1.4+5.1+8.4
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(374.135,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 371.6 to 374.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.83
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 87.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HO2X(95), SX(218); N2X2(54), SX(218); ! Estimated using template [*-N=N;Adsorbate2] for rate rule [*-N=N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 371.6 to 374.1 kJ/mol to match endothermicity of reaction. N2X2(54)+HO2X(95)=X(1)+SX(218) 3.309762e+21 0.196 89.420
549. HOX(13) + ONOOH(149) ⇔ HO2X(95) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -8.19
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = -8.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(13)+ONOOH(149)=HO2X(95)+HONO(113) 2.000000e+19 0.000 14.575
550. HO2X(95) + HONO(113) ⇔ NO2_X(25) + H2O2X(99) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+12.9+13.7+14.1
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(45.3964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-O] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -7.25
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -9.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW HO2X(95)+HONO(113)=NO2_X(25)+H2O2X(99) 2.000000e+19 0.000 10.850
551. NO_X(24) + H2O3X(213) ⇔ HO2X(95) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.6+15.3+15.7
SurfaceArrhenius(A=(1.69e+16,'m^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*N] for rate rule [O-O;*N=O] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -23.80
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -22.57
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*N] for rate rule [O-O;*N=O] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO_X(24)+H2O3X(213)=HO2X(95)+HONO(113) 1.690000e+20 0.156 9.686
552. HO2X(95) + HONO(113) ⇔ OX(10) + SX(183) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -14.75
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -12.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW HO2X(95)+HONO(113)=OX(10)+SX(183) 1.814000e+20 0.000 9.685
553. HO2X(95) + HONO(113) ⇔ OX(10) + SX(184) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.5
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.03
S298 (cal/mol*K) = -20.19
G298 (kcal/mol) = 1.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(95)+HONO(113)=OX(10)+SX(184) 1.075000e+19 0.097 26.500
554. OX(10) + H2O3X(213) ⇔ HO2X(95) + HO2X(95) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.9+13.8+14.2
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(52.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-O;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.88
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -6.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-O;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+H2O3X(213)=HO2X(95)+HO2X(95) 4.030000e+19 0.000 12.596
555. O2(S)(72) + H2O2X(99) ⇔ HO2X(95) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.4+14.3+14.8
SurfaceArrhenius(A=(7.15e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -17.81
G298 (kcal/mol) = -35.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=O;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+H2O2X(99)=HO2X(95)+HO2X(95) 7.150000e+20 -0.199 13.100
556. NO2(26) ⇔ O(27) + NO(5) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-1.1+4.1+6.7
Arrhenius(A=(3.98e+14,'s^-1'), n=0, Ea=(71967.6,'cal/mol'), T0=(1,'K'), Tmin=(1350,'K'), Tmax=(2100,'K'), comment="""Matched reaction 2 NO2_p <=> NO + O in Birad_R_Recombination/training This reaction matched rate rule [Y_rad;O_birad] family: Birad_R_Recombination Ea raised from 300.0 to 301.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.09
S298 (cal/mol*K) = 30.20
G298 (kcal/mol) = 64.09
! Template reaction: Birad_R_Recombination ! Flux pairs: NO2(26), NO(5); NO2(26), O(27); ! Matched reaction 2 NO2_p <=> NO + O in Birad_R_Recombination/training ! This reaction matched rate rule [Y_rad;O_birad] ! family: Birad_R_Recombination ! Ea raised from 300.0 to 301.1 kJ/mol to match endothermicity of reaction. NO2(26)=O(27)+NO(5) 3.980000e+14 0.000 71.968
557. NO2(26) ⇔ NO2(219) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-3.1+2.3+5.1
Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(304.834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_linear;multiplebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 303.2 to 304.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.46
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = 74.07
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: NO2(26), NO2(219); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_linear;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 303.2 to 304.8 kJ/mol to match endothermicity of reaction. NO2(26)=NO2(219) 1.559356e+11 0.551 72.857
558. X(1) + X(1) + NO2(26) ⇔ NO2X2(220) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), NO2X2(220); X(1), NO2X2(220); NO2(26), NO2X2(220); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NO2(26)=NO2X2(220) 1.460e-01 0.201 0.000 STICK
559. OH(30) + HNO2(221) ⇔ NO2(26) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -84.95
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HNO2(221)=NO2(26)+H2O(3) 2.400000e+06 2.000 -1.190 DUPLICATE
561. OH(30) + HNO2(190) ⇔ NO2(26) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -115.77
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -114.79
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HNO2(190)=NO2(26)+H2O(3) 1.904881e+06 2.000 -1.190
562. OH(30) + HNO2(221) ⇔ NO2(26) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -84.95
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HNO2(221), NO2(26); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HNO2(221)=NO2(26)+H2O(3) 2.400000e+06 2.000 -1.190 DUPLICATE
564. NO(5) + NO2(26) ⇔ N2O3(223) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5-1.2+1.5+2.9
Arrhenius(A=(0.001228,'m^3/(mol*s)'), n=2.756, Ea=(124.651,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 122.3 to 124.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.23
S298 (cal/mol*K) = -31.99
G298 (kcal/mol) = 38.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), N2O3(223); NO2(26), N2O3(223); ! Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 122.3 to 124.7 kJ/mol to match endothermicity of reaction. NO(5)+NO2(26)=N2O3(223) 1.228000e+03 2.756 29.792
565. NO(5) + NO2(26) ⇔ N2O3(224) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-0.6+1.8+3.1
Arrhenius(A=(0.000614,'m^3/(mol*s)'), n=2.756, Ea=(108.077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [N3d_Od;N3dJ_O] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond Ea raised from 105.0 to 108.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.10
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = 34.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), N2O3(224); NO2(26), N2O3(224); ! Estimated using template [R_R;N3J] for rate rule [N3d_Od;N3dJ_O] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond ! Ea raised from 105.0 to 108.1 kJ/mol to match endothermicity of reaction. NO(5)+NO2(26)=N2O3(224) 6.140000e+02 2.756 25.831
567. HNO2(221) + NH2(34) ⇔ NO2(26) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [NH2_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -73.15
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HNO2(221), NO2(26); ! Estimated using an average for rate rule [NH2_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(221)+NH2(34)=NO2(26)+NH3(6) 1.800000e+06 1.940 -1.150 DUPLICATE
569. S(225) ⇔ NO2(26) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -47.58
S298 (cal/mol*K) = 32.28
G298 (kcal/mol) = -57.20
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(225), NO2(26); S(225), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination S(225)=NO2(26)+NH3(6) 1.358553e+06 1.855 59.068
570. S(226) ⇔ NO2(26) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -27.16
S298 (cal/mol*K) = 32.31
G298 (kcal/mol) = -36.79
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(226), NO2(26); S(226), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination S(226)=NO2(26)+NH3(6) 1.358553e+06 1.855 59.068
571. HNO2(190) + NH2(34) ⇔ NO2(26) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -104.47
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -102.99
! Template reaction: Disproportionation ! Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(190)+NH2(34)=NO2(26)+NH3(6) 9.099451e+05 1.940 -1.150
573. HNO2(221) + NH2(34) ⇔ NO2(26) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -73.15
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HNO2(221), NO2(26); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(221)+NH2(34)=NO2(26)+NH3(6) 1.800000e+06 1.940 -1.150 DUPLICATE
574. NO2(26) + HNO2(221) ⇔ NO2(26) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -45.22
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNO2(221)=NO2(26)+HONO(124) 5.800000e+04 2.690 -1.600 DUPLICATE
576. NO2(26) + HNO2(190) ⇔ NO2(26) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -75.06
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNO2(190)=NO2(26)+HONO(124) 5.800000e+04 2.690 -1.600
577. NO2(26) + HNO2(221) ⇔ NO2(26) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -45.22
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNO2(221)=NO2(26)+HONO(124) 5.880000e+04 2.690 -1.600 DUPLICATE
578. O(27) + HNO2(221) ⇔ NO2(26) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.05
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -70.29
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HNO2(221)=NO2(26)+OH(30) 3.300000e+08 1.500 -0.890 DUPLICATE
579. O(27) + HNO2(191) ⇔ NO2(26) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 3074 HNO2 + O_rad <=> OH_p23 + NO2_p in H_Abstraction/training This reaction matched rate rule [OH_rad_H;N5dc_rad] family: H_Abstraction""")
H298 (kcal/mol) = -31.97
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -33.31
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); O(27), OH(30); ! Matched reaction 3074 HNO2 + O_rad <=> OH_p23 + NO2_p in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;N5dc_rad] ! family: H_Abstraction O(27)+HNO2(191)=NO2(26)+OH(30) 1.700000e+08 1.500 2.360
581. O(27) + HNO2(190) ⇔ NO2(26) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -99.81
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -100.12
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HNO2(190)=NO2(26)+OH(30) 2.645406e+08 1.500 -0.350
582. O(27) + HONO(124) ⇔ NO2(26) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 657 used for O/H/OneDeN;O_atom_triplet Exact match found for rate rule [O/H/OneDeN;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = 2.89
G298 (kcal/mol) = -25.06
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); O(27), OH(30); ! From training reaction 657 used for O/H/OneDeN;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeN;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(27)+HONO(124)=NO2(26)+OH(30) 1.700000e+08 1.500 24.760
583. NO2(26) + OH(30) ⇔ HNO3(228) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+2.3+4.4+5.5
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(98.3271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 94.3 to 98.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = -30.48
G298 (kcal/mol) = 31.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HNO3(228); NO2(26), HNO3(228); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 94.3 to 98.3 kJ/mol to match endothermicity of reaction. NO2(26)+OH(30)=HNO3(228) 2.339932e+07 2.021 23.501
584. NO2(26) + OH(30) ⇔ HNO3(229) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d_Od;OJ_pri] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.65
S298 (cal/mol*K) = -32.15
G298 (kcal/mol) = 7.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), HNO3(229); NO2(26), HNO3(229); ! Estimated using template [N3d_R;YJ] for rate rule [N3d_Od;OJ_pri] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond NO2(26)+OH(30)=HNO3(229) 9.884968e+35 -8.040 12.500
586. O(27) + HNO2(221) ⇔ NO2(26) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.05
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -70.29
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HNO2(221), NO2(26); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HNO2(221)=NO2(26)+OH(30) 3.300000e+08 1.500 -0.360 DUPLICATE
587. N2O3(230) ⇔ ONONO(153) 1,4_Cyclic_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+7.1+8.1+8.6
Arrhenius(A=(6.43612e+09,'s^-1'), n=0.0758668, Ea=(56.4791,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for R5JJ Exact match found for rate rule [R5JJ] Euclidian distance = 0 family: 1,4_Cyclic_birad_scission""")
H298 (kcal/mol) = -89.93
S298 (cal/mol*K) = 9.81
G298 (kcal/mol) = -92.85
! Template reaction: 1,4_Cyclic_birad_scission ! Flux pairs: N2O3(230), ONONO(153); ! From training reaction 1 used for R5JJ ! Exact match found for rate rule [R5JJ] ! Euclidian distance = 0 ! family: 1,4_Cyclic_birad_scission N2O3(230)=ONONO(153) 6.436121e+09 0.076 13.499
588. X(1) + X(1) + ONONO(153) ⇔ SX(155) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(155); X(1), SX(155); ONONO(153), SX(155); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+ONONO(153)=SX(155) 1.460e-01 0.201 0.000 STICK
589. X(1) + X(1) + ONONO(153) ⇔ OX(10) + N2O2X(127) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -51.10
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -39.29
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: ONONO(153), OX(10); ONONO(153), N2O2X(127); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+ONONO(153)=OX(10)+N2O2X(127) 2.000e-02 0.000 10.000 STICK
590. X(1) + ONONO(153) ⇔ ONONO(150) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.195, n=0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 13 used for O;VacantSite Exact match found for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), ONONO(150); ONONO(153), ONONO(150); ! From training reaction 13 used for O;VacantSite ! Exact match found for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+ONONO(153)=ONONO(150) 1.950e-01 0.250 0.000 STICK
591. OH(30) + HN2O3(194) ⇔ ONONO(153) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.65
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -74.32
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HN2O3(194), ONONO(153); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O3(194)=ONONO(153)+H2O(3) 2.400000e+06 2.000 -1.190
592. OH(30) + HN2O3(231) ⇔ ONONO(153) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -81.08
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+HN2O3(231)=ONONO(153)+H2O(3) 1.904881e+06 2.000 -1.190
593. HN2O3(194) + NH2(34) ⇔ ONONO(153) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -64.34
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = -62.52
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HN2O3(194), ONONO(153); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O3(194)+NH2(34)=ONONO(153)+NH3(6) 1.800000e+06 1.940 -1.150
594. HN2O3(231) + NH2(34) ⇔ ONONO(153) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -71.07
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -69.28
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O3(231)+NH2(34)=ONONO(153)+NH3(6) 9.099451e+05 1.940 -1.150
595. ONONO(153) + HX(9) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.71
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -3.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONONO(153), SX(151); HX(9), SX(151); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ONONO(153)+HX(9)=SX(151) 1.000e-01 0.000 17.462 STICK
596. ONONO(153) + HX(9) ⇔ SX(185) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -32.90
S298 (cal/mol*K) = -43.32
G298 (kcal/mol) = -19.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONONO(153), SX(185); HX(9), SX(185); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ONONO(153)+HX(9)=SX(185) 1.000e-01 0.000 17.462 STICK
597. NO2(26) + HN2O3(194) ⇔ ONONO(153) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -34.59
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HN2O3(194), ONONO(153); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(194)=ONONO(153)+HONO(124) 5.880000e+04 2.690 -1.600
598. NO2(26) + HN2O3(231) ⇔ ONONO(153) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.21
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(231)=ONONO(153)+HONO(124) 5.800000e+04 2.690 -1.600
599. O(27) + HN2O3(194) ⇔ ONONO(153) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -59.69
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -59.65
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HN2O3(194), ONONO(153); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O3(194)=ONONO(153)+OH(30) 3.300000e+08 1.500 -0.360
600. O(27) + HN2O3(231) ⇔ ONONO(153) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -66.42
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -66.42
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+HN2O3(231)=ONONO(153)+OH(30) 2.645406e+08 1.500 -0.350
601. N2O3(232) ⇔ NO2NO(222) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-4.6+1.4+4.4
Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_R] Euclidian distance = 0 family: ketoenol""")
H298 (kcal/mol) = -0.28
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -2.05
! Template reaction: ketoenol ! Flux pairs: N2O3(232), NO2NO(222); ! Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_R] ! Euclidian distance = 0 ! family: ketoenol N2O3(232)=NO2NO(222) 7.040000e+03 2.660 75.000
602. X(1) + X(1) + NO2NO(222) ⇔ SX(233) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -34.82
S298 (cal/mol*K) = -43.39
G298 (kcal/mol) = -21.89
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(233); X(1), SX(233); NO2NO(222), SX(233); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NO2NO(222)=SX(233) 1.460e-01 0.201 0.000 STICK
603. X(1) + X(1) + NO2NO(222) ⇔ SX(234) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(234); X(1), SX(234); NO2NO(222), SX(234); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NO2NO(222)=SX(234) 7.300e-02 0.201 0.000 STICK
605. X(1) + X(1) + NO2NO(222) ⇔ OX(10) + N2O2X(236) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(489.871,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 117.08
S298 (cal/mol*K) = -46.92
G298 (kcal/mol) = 131.06
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: NO2NO(222), OX(10); NO2NO(222), N2O2X(236); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+NO2NO(222)=OX(10)+N2O2X(236) 2.000e-02 0.000 117.082 STICK
606. X(1) + X(1) + NO2NO(222) ⇔ OX(10) + N2O2X(237) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -20.75
S298 (cal/mol*K) = -55.98
G298 (kcal/mol) = -4.07
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: NO2NO(222), OX(10); NO2NO(222), N2O2X(237); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+NO2NO(222)=OX(10)+N2O2X(237) 1.000e-02 0.000 10.000 STICK
607. X(1) + NO2NO(222) ⇔ NO2NO(238) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(32.8066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), NO2NO(238); NO2NO(222), NO2NO(238); ! Estimated using an average for rate rule [O=N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+NO2NO(222)=NO2NO(238) 1.000e+00 0.000 7.841 STICK
608. OH(30) + HN2O3(195) ⇔ NO2NO(222) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -73.39
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HN2O3(195), NO2NO(222); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O3(195)=NO2NO(222)+H2O(3) 2.400000e+06 2.000 -1.190
609. OH(30) + HN2O3(239) ⇔ NO2NO(222) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.33
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -70.61
! Template reaction: Disproportionation ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O3(239)=NO2NO(222)+H2O(3) 2.400000e+06 2.000 -1.190
610. OH(30) + HN2O3(240) ⇔ NO2NO(222) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -117.55
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -117.46
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+HN2O3(240)=NO2NO(222)+H2O(3) 1.904881e+06 2.000 -1.190
611. OH(30) + HN2O3(241) ⇔ NO2NO(222) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -74.28
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+HN2O3(241)=NO2NO(222)+H2O(3) 1.904881e+06 2.000 -1.190
612. HN2O3(195) + NH2(34) ⇔ NO2NO(222) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.09
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -61.29
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HN2O3(195), NO2NO(222); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O3(195)+NH2(34)=NO2NO(222)+NH3(6) 1.800000e+06 1.940 -1.150
613. HN2O3(239) + NH2(34) ⇔ NO2NO(222) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.03
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -58.81
! Template reaction: Disproportionation ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O3(239)+NH2(34)=NO2NO(222)+NH3(6) 1.800000e+06 1.940 -1.150
614. HN2O3(240) + NH2(34) ⇔ NO2NO(222) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -106.25
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -105.66
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O3(240)+NH2(34)=NO2NO(222)+NH3(6) 9.099451e+05 1.940 -1.150
615. HN2O3(241) + NH2(34) ⇔ NO2NO(222) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -63.98
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -62.48
! Template reaction: Disproportionation ! Estimated using an average for rate rule [NH2_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HN2O3(241)+NH2(34)=NO2NO(222)+NH3(6) 9.099451e+05 1.940 -1.150
616. NO2NO(222) + HX(9) ⇔ SX(242) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(94.0131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 22.47
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = 32.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2NO(222), SX(242); HX(9), SX(242); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2NO(222)+HX(9)=SX(242) 1.000e-01 0.000 22.470 STICK
617. NO2NO(222) + HX(9) ⇔ SX(243) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.79
S298 (cal/mol*K) = -30.41
G298 (kcal/mol) = -10.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2NO(222), SX(243); HX(9), SX(243); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2NO(222)+HX(9)=SX(243) 5.000e-02 0.000 17.462 STICK
618. NO2NO(222) + HX(9) ⇔ SX(244) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -35.16
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -21.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2NO(222), SX(244); HX(9), SX(244); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2NO(222)+HX(9)=SX(244) 1.000e-01 0.000 17.462 STICK
619. NO2NO(222) + HX(9) ⇔ SX(245) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -37.22
S298 (cal/mol*K) = -45.36
G298 (kcal/mol) = -23.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2NO(222), SX(245); HX(9), SX(245); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2NO(222)+HX(9)=SX(245) 5.000e-02 0.000 17.462 STICK
620. NO2(26) + HN2O3(195) ⇔ NO2NO(222) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.23
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = -33.36
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HONO(124); HN2O3(195), NO2NO(222); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(195)=NO2NO(222)+HONO(124) 5.880000e+04 2.690 -1.600
621. NO2(26) + HN2O3(239) ⇔ NO2NO(222) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -30.88
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(239)=NO2NO(222)+HONO(124) 5.880000e+04 2.690 -1.600
622. NO2(26) + HN2O3(240) ⇔ NO2NO(222) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.39
S298 (cal/mol*K) = 1.16
G298 (kcal/mol) = -77.73
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(240)=NO2NO(222)+HONO(124) 5.800000e+04 2.690 -1.600
623. NO2(26) + HN2O3(241) ⇔ NO2NO(222) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -34.55
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HN2O3(241)=NO2NO(222)+HONO(124) 5.800000e+04 2.690 -1.600
624. O(27) + HN2O3(195) ⇔ NO2NO(222) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = 3.33
G298 (kcal/mol) = -58.43
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HN2O3(195), NO2NO(222); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O3(195)=NO2NO(222)+OH(30) 3.300000e+08 1.500 -0.360
625. O(27) + HN2O3(239) ⇔ NO2NO(222) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -55.38
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -55.95
! Template reaction: Disproportionation ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O3(239)=NO2NO(222)+OH(30) 3.300000e+08 1.500 -0.360
626. O(27) + HN2O3(240) ⇔ NO2NO(222) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -101.59
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -102.80
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+HN2O3(240)=NO2NO(222)+OH(30) 2.645406e+08 1.500 -0.350
627. O(27) + HN2O3(241) ⇔ NO2NO(222) + OH(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -59.33
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = -59.62
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_atom_triplet;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+HN2O3(241)=NO2NO(222)+OH(30) 2.645406e+08 1.500 -0.350
628. HNO3(163) ⇔ ONOOH(148) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -56.50
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -56.48
! Template reaction: Intra_Disproportionation ! Flux pairs: HNO3(163), ONOOH(148); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation HNO3(163)=ONOOH(148) 7.437000e+08 1.045 15.153
629. HNO3(162) ⇔ ONOOH(148) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -49.72
! Template reaction: Intra_Disproportionation ! Flux pairs: HNO3(162), ONOOH(148); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation HNO3(162)=ONOOH(148) 5.142224e+08 0.311 5.969
632. X(1) + X(1) + ONOOH(148) ⇔ SX(217) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(217); X(1), SX(217); ONOOH(148), SX(217); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+ONOOH(148)=SX(217) 7.300e-02 0.201 0.000 STICK
633. X(1) + X(1) + ONOOH(148) ⇔ NO3X(145) + HX(9) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.22
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = 4.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: ONOOH(148), NO3X(145); ONOOH(148), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+ONOOH(148)=NO3X(145)+HX(9) 3.046e-02 0.077 4.500 STICK
634. X(1) + X(1) + ONOOH(148) ⇔ OX(10) + HNO2X(125) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -46.88
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -33.87
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: ONOOH(148), OX(10); ONOOH(148), HNO2X(125); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+ONOOH(148)=OX(10)+HNO2X(125) 1.000e-02 0.000 10.000 STICK
635. X(1) + ONOOH(148) ⇔ ONOOH(149) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.195, n=0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 13 used for O;VacantSite Exact match found for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), ONOOH(149); ONOOH(148), ONOOH(149); ! From training reaction 13 used for O;VacantSite ! Exact match found for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+ONOOH(148)=ONOOH(149) 1.950e-01 0.250 0.000 STICK
637. OH(30) + H2NO3(202) ⇔ ONOOH(148) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -80.68
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2NO3(202), ONOOH(148); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+H2NO3(202)=ONOOH(148)+H2O(3) 2.400000e+06 2.000 -1.190
638. OH(30) + H2NO3(246) ⇔ ONOOH(148) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -87.07
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -87.45
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+H2NO3(246)=ONOOH(148)+H2O(3) 1.904881e+06 2.000 -1.190
640. ONOOJ(59) + NOHJJ(64) ⇔ NO(5) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -66.50
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -64.48
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+NOHJJ(64)=NO(5)+ONOOH(148) 2.900000e+04 2.690 -1.600
642. NONOO(247) ⇔ ONOOH(148) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -41.77
S298 (cal/mol*K) = 39.13
G298 (kcal/mol) = -53.43
! Template reaction: 1,3_NH3_elimination ! Flux pairs: NONOO(247), ONOOH(148); NONOO(247), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination NONOO(247)=ONOOH(148)+NH3(6) 1.358553e+06 1.855 59.068
643. S(248) ⇔ ONOOH(148) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -21.35
S298 (cal/mol*K) = 39.15
G298 (kcal/mol) = -33.02
! Template reaction: 1,3_NH3_elimination ! Flux pairs: S(248), ONOOH(148); S(248), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination S(248)=ONOOH(148)+NH3(6) 1.358553e+06 1.855 59.068
644. NH2(34) + H2NO3(202) ⇔ ONOOH(148) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -69.03
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -68.88
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2NO3(202), ONOOH(148); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NH2(34)+H2NO3(202)=ONOOH(148)+NH3(6) 1.800000e+06 1.940 -1.150
645. NH2(34) + H2NO3(246) ⇔ ONOOH(148) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -75.76
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = -75.65
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+H2NO3(246)=ONOOH(148)+NH3(6) 9.099451e+05 1.940 -1.150
646. ONOOJ(59) + NNOH(67) ⇔ N2O(7) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.44
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = -71.62
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); NNOH(67), N2O(7); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+NNOH(67)=N2O(7)+ONOOH(148) 2.940000e+04 2.690 -1.600
647. ONOOJ(59) + ONHN(68) ⇔ N2O(7) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.50
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -88.13
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+ONHN(68)=N2O(7)+ONOOH(148) 2.900000e+04 2.690 -1.600
648. ONOOJ(59) + HNNO(69) ⇔ N2O(7) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;NH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -65.30
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -63.51
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;NH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNNO(69)=N2O(7)+ONOOH(148) 2.900000e+04 2.690 -1.600
649. ONOOH(148) + NH2_X(35) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.18
S298 (cal/mol*K) = -31.05
G298 (kcal/mol) = 22.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONOOH(148), SX(249); NH2_X(35), SX(249); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ONOOH(148)+NH2_X(35)=SX(249) 5.000e-02 0.000 17.462 STICK
650. ONOOH(148) + NH2_X(35) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.40
S298 (cal/mol*K) = -46.27
G298 (kcal/mol) = 27.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONOOH(148), SX(250); NH2_X(35), SX(250); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ONOOH(148)+NH2_X(35)=SX(250) 5.000e-02 0.000 17.462 STICK
651. HX(9) + ONOOH(148) ⇔ SX(214) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.01
S298 (cal/mol*K) = -35.07
G298 (kcal/mol) = 2.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONOOH(148), SX(214); HX(9), SX(214); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+ONOOH(148)=SX(214) 5.000e-02 0.000 17.462 STICK
652. HX(9) + ONOOH(148) ⇔ SX(184) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -28.21
S298 (cal/mol*K) = -48.94
G298 (kcal/mol) = -13.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: ONOOH(148), SX(184); HX(9), SX(184); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+ONOOH(148)=SX(184) 5.000e-02 0.000 17.462 STICK
653. ONOOJ(59) + HNO3(162) ⇔ ONOOJ(59) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -49.72
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HNO3(162), ONOOJ(59); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNO3(162)=ONOOJ(59)+ONOOH(148) 2.940000e+04 2.690 -1.600
654. ONOOJ(59) + HNO3(163) ⇔ ONOOJ(59) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -56.50
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -56.48
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+HNO3(163)=ONOOJ(59)+ONOOH(148) 2.900000e+04 2.690 -1.600
655. ONOOJ(59) + HNO3(164) ⇔ ONOOJ(59) + ONOOH(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.5+6.8
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-3.30536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;O_rad] for rate rule [N5dc/H/NonDeOO;O_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -35.20
S298 (cal/mol*K) = 27.16
G298 (kcal/mol) = -43.29
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); ONOOJ(59), ONOOH(148); ! Estimated using template [N5dc_H;O_rad] for rate rule [N5dc/H/NonDeOO;O_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction ONOOJ(59)+HNO3(164)=ONOOJ(59)+ONOOH(148) 1.200000e+06 2.000 -0.790
656. ONOOJ(59) + HN2O2(168) ⇔ N2O2(70) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -25.20
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -24.90
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HN2O2(168), N2O2(70); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O2(168)=N2O2(70)+ONOOH(148) 2.940000e+04 2.690 -1.600
657. ONOOJ(59) + HN2O2(169) ⇔ N2O2(70) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -32.75
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -31.65
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O2(169)=N2O2(70)+ONOOH(148) 2.900000e+04 2.690 -1.600
658. NO2(26) + H2NO3(202) ⇔ HONO(124) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -40.18
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -40.96
! Template reaction: Disproportionation ! Flux pairs: NO2(26), ONOOH(148); H2NO3(202), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO3(202)=HONO(124)+ONOOH(148) 5.880000e+04 2.690 -1.600
659. NO2(26) + H2NO3(246) ⇔ HONO(124) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.91
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = -47.72
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO3(246)=HONO(124)+ONOOH(148) 5.800000e+04 2.690 -1.600
660. ONOOJ(59) + H2NO2(192) ⇔ HONO(124) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.27
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = -52.72
! Template reaction: Disproportionation ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ONOOJ(59)+H2NO2(192)=HONO(124)+ONOOH(148) 5.880000e+04 2.690 -1.600
661. ONOOJ(59) + H2NO2(193) ⇔ HONO(124) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.00
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -59.49
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+H2NO2(193)=HONO(124)+ONOOH(148) 2.900000e+04 2.690 -1.600
662. O(27) + H2NO3(202) ⇔ OH(30) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -64.38
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -66.02
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2NO3(202), ONOOH(148); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+H2NO3(202)=OH(30)+ONOOH(148) 3.300000e+08 1.500 -0.360
663. O(27) + H2NO3(246) ⇔ OH(30) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -71.11
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = -72.79
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+H2NO3(246)=OH(30)+ONOOH(148) 2.645406e+08 1.500 -0.350
664. ONOOJ(59) + HNO2(221) ⇔ NO2(26) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.43
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -53.84
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNO2(221)=NO2(26)+ONOOH(148) 2.900000e+04 2.690 -1.600 DUPLICATE
666. ONOOJ(59) + HNO2(190) ⇔ NO2(26) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.19
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -83.67
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNO2(190)=NO2(26)+ONOOH(148) 2.900000e+04 2.690 -1.600
667. ONOOJ(59) + HNO2(221) ⇔ NO2(26) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.43
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -53.84
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HNO2(221), NO2(26); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNO2(221)=NO2(26)+ONOOH(148) 2.940000e+04 2.690 -1.600 DUPLICATE
668. ONOOJ(59) + HN2O3(194) ⇔ ONONO(153) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -45.07
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -43.20
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HN2O3(194), ONONO(153); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O3(194)=ONONO(153)+ONOOH(148) 2.940000e+04 2.690 -1.600
669. ONOOJ(59) + HN2O3(231) ⇔ ONONO(153) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.79
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = -49.97
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+HN2O3(231)=ONONO(153)+ONOOH(148) 2.900000e+04 2.690 -1.600
670. ONOOJ(59) + HN2O3(195) ⇔ NO2NO(222) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -42.81
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = -41.98
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); HN2O3(195), NO2NO(222); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O3(195)=NO2NO(222)+ONOOH(148) 2.940000e+04 2.690 -1.600
671. ONOOJ(59) + HN2O3(239) ⇔ NO2NO(222) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -40.75
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -39.50
! Template reaction: Disproportionation ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O3(239)=NO2NO(222)+ONOOH(148) 2.940000e+04 2.690 -1.600
672. ONOOJ(59) + HN2O3(240) ⇔ NO2NO(222) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.97
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -86.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+HN2O3(240)=NO2NO(222)+ONOOH(148) 2.900000e+04 2.690 -1.600
673. ONOOJ(59) + HN2O3(241) ⇔ NO2NO(222) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.71
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -43.17
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HN2O3(241)=NO2NO(222)+ONOOH(148) 2.900000e+04 2.690 -1.600
674. ONOOJ(59) + H2NO3(202) ⇔ ONOOH(148) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -49.76
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -49.57
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), ONOOH(148); H2NO3(202), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+H2NO3(202)=ONOOH(148)+ONOOH(148) 2.940000e+04 2.690 -1.600
675. ONOOJ(59) + H2NO3(246) ⇔ ONOOH(148) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -56.49
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -56.34
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+H2NO3(246)=ONOOH(148)+ONOOH(148) 2.900000e+04 2.690 -1.600
676. HNO3(251) ⇔ NO2OH(227) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -107.24
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -107.05
! Template reaction: Intra_Disproportionation ! Flux pairs: HNO3(251), NO2OH(227); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation HNO3(251)=NO2OH(227) 3.898000e+11 0.486 5.464
677. NO3J(252) + H(29) ⇔ NO2OH(227) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(7.83645e+06,'m^3/(mol*s)'), n=0.325758, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -103.20
S298 (cal/mol*K) = -26.23
G298 (kcal/mol) = -95.39
! Template reaction: R_Recombination ! Flux pairs: H(29), NO2OH(227); NO3J(252), NO2OH(227); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O ! Multiplied by reaction path degeneracy 3.0 NO3J(252)+H(29)=NO2OH(227) 7.836450e+12 0.326 0.000
678. X(1) + X(1) + NO2OH(227) ⇔ SX(253) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -34.82
S298 (cal/mol*K) = -43.39
G298 (kcal/mol) = -21.89
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(253); X(1), SX(253); NO2OH(227), SX(253); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NO2OH(227)=SX(253) 1.460e-01 0.201 0.000 STICK
680. X(1) + X(1) + NO2OH(227) ⇔ NO3JX(254) + HX(9) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(41.0012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 9.80
S298 (cal/mol*K) = -34.05
G298 (kcal/mol) = 19.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NO2OH(227), NO3JX(254); NO2OH(227), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NO2OH(227)=NO3JX(254)+HX(9) 3.046e-02 0.077 9.800 STICK
681. X(1) + X(1) + NO2OH(227) ⇔ OX(10) + HNO2X(255) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -42.97
G298 (kcal/mol) = -8.67
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: NO2OH(227), OX(10); NO2OH(227), HNO2X(255); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+NO2OH(227)=OX(10)+HNO2X(255) 2.000e-02 0.000 10.000 STICK
683. NO3J(252) + HO2(57) ⇔ O2(2) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.3+4.9+5.3
Arrhenius(A=(0.274847,'m^3/(mol*s)'), n=1.8775, Ea=(14.3179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -53.95
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -52.62
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); NO3J(252), NO2OH(227); ! Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+HO2(57)=O2(2)+NO2OH(227) 2.748471e+05 1.877 3.422
684. OH(30) + H2NO3(203) ⇔ NO2OH(227) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.30
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -84.31
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2NO3(203), NO2OH(227); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(30)+H2NO3(203)=NO2OH(227)+H2O(3) 4.800000e+06 2.000 -1.190
685. OH(30) + H2NO3(257) ⇔ NO2OH(227) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -120.55
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -119.62
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+H2NO3(257)=NO2OH(227)+H2O(3) 1.904881e+06 2.000 -1.190
686. NO3J(252) + NNHJ(63) ⇔ N2(4) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.4+7.7
Arrhenius(A=(42000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3d/H_d_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -110.71
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -108.74
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); NNHJ(63), N2(4); ! Estimated using an average for rate rule [O_sec_rad;N3d/H_d_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+NNHJ(63)=N2(4)+NO2OH(227) 4.200000e+04 2.690 -1.600
687. NO3J(252) + NOHJJ(64) ⇔ NO(5) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.52
S298 (cal/mol*K) = -4.93
G298 (kcal/mol) = -80.05
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+NOHJJ(64)=NO(5)+NO2OH(227) 8.700000e+04 2.690 -1.600
688. NO3J(252) + HNO(65) ⇔ NO(5) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(7.2,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -54.59
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -53.84
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); NO3J(252), NO2OH(227); ! Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+HNO(65)=NO(5)+NO2OH(227) 7.200000e+06 2.000 -1.190
689. NH2(34) + H2NO3(203) ⇔ NO2OH(227) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.00
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -72.51
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2NO3(203), NO2OH(227); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2(34)+H2NO3(203)=NO2OH(227)+NH3(6) 3.600000e+06 1.940 -1.150
690. NH2(34) + H2NO3(257) ⇔ NO2OH(227) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.25
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -107.82
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+H2NO3(257)=NO2OH(227)+NH3(6) 9.099451e+05 1.940 -1.150
691. NO3J(252) + NNOH(67) ⇔ N2O(7) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.46
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -87.19
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); NNOH(67), N2O(7); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+NNOH(67)=N2O(7)+NO2OH(227) 8.820000e+04 2.690 -1.600
692. NO3J(252) + ONHN(68) ⇔ N2O(7) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -105.52
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -103.70
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+ONHN(68)=N2O(7)+NO2OH(227) 8.700000e+04 2.690 -1.600
693. NO3J(252) + HNNO(69) ⇔ N2O(7) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.32
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -79.08
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNNO(69)=N2O(7)+NO2OH(227) 8.700000e+04 2.690 -1.600
694. NO2OH(227) + NH2_X(35) ⇔ SX(258) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(338.849,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 334.4 to 338.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.92
S298 (cal/mol*K) = -50.08
G298 (kcal/mol) = 94.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2OH(227), SX(258); NH2_X(35), SX(258); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 334.4 to 338.8 kJ/mol to match endothermicity of reaction. NO2OH(227)+NH2_X(35)=SX(258) 1.000e-01 0.000 80.987 STICK
695. NO2OH(227) + NH2_X(35) ⇔ SX(259) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(76.8384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.36
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = 29.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2OH(227), SX(259); NH2_X(35), SX(259); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2OH(227)+NH2_X(35)=SX(259) 1.000e-01 0.000 18.365 STICK
696. HX(9) + NO2OH(227) ⇔ SX(260) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(106.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 25.47
S298 (cal/mol*K) = -30.65
G298 (kcal/mol) = 34.61
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2OH(227), SX(260); HX(9), SX(260); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+NO2OH(227)=SX(260) 1.000e-01 0.000 25.474 STICK
697. HX(9) + NO2OH(227) ⇔ SX(261) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.25
S298 (cal/mol*K) = -44.44
G298 (kcal/mol) = -10.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NO2OH(227), SX(261); HX(9), SX(261); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+NO2OH(227)=SX(261) 1.000e-01 0.000 17.462 STICK
698. NO3J(252) + HNO3(162) ⇔ ONOOJ(59) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.80
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -65.29
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HNO3(162), ONOOJ(59); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNO3(162)=ONOOJ(59)+NO2OH(227) 8.820000e+04 2.690 -1.600
699. NO3J(252) + HNO3(163) ⇔ ONOOJ(59) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -71.52
S298 (cal/mol*K) = 1.78
G298 (kcal/mol) = -72.06
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNO3(163)=ONOOJ(59)+NO2OH(227) 8.700000e+04 2.690 -1.600
700. NO3J(252) + ONOOH(148) ⇔ ONOOJ(59) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4-0.0+2.1+3.3
Arrhenius(A=(1.0485e-07,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.02
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -15.57
! Template reaction: H_Abstraction ! Flux pairs: ONOOH(148), ONOOJ(59); NO3J(252), NO2OH(227); ! Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+ONOOH(148)=ONOOJ(59)+NO2OH(227) 1.048500e-01 3.750 19.545
701. NO3J(252) + HNO3(164) ⇔ ONOOJ(59) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.4+5.2
Arrhenius(A=(5.08719e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -50.22
S298 (cal/mol*K) = 29.01
G298 (kcal/mol) = -58.86
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NO3J(252), NO2OH(227); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+HNO3(164)=ONOOJ(59)+NO2OH(227) 5.087190e-01 3.755 8.482
702. NO3J(252) + HN2O2(168) ⇔ N2O2(70) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -40.22
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -40.47
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HN2O2(168), N2O2(70); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O2(168)=N2O2(70)+NO2OH(227) 8.820000e+04 2.690 -1.600
703. NO3J(252) + HN2O2(169) ⇔ N2O2(70) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -47.77
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -47.22
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O2(169)=N2O2(70)+NO2OH(227) 8.700000e+04 2.690 -1.600
704. NO2(26) + H2NO3(203) ⇔ HONO(124) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.8+8.1
Arrhenius(A=(117600,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -45.14
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -44.58
! Template reaction: Disproportionation ! Flux pairs: NO2(26), NO2OH(227); H2NO3(203), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation NO2(26)+H2NO3(203)=HONO(124)+NO2OH(227) 1.176000e+05 2.690 -1.600
705. NO2(26) + H2NO3(257) ⇔ HONO(124) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.39
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -79.89
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO3(257)=HONO(124)+NO2OH(227) 5.800000e+04 2.690 -1.600
706. NO3J(252) + H2NO2(192) ⇔ HONO(124) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(176400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -69.29
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -68.29
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+H2NO2(192)=HONO(124)+NO2OH(227) 1.764000e+05 2.690 -1.600
707. NO3J(252) + H2NO2(193) ⇔ HONO(124) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.02
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -75.06
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2NO2(193)=HONO(124)+NO2OH(227) 8.700000e+04 2.690 -1.600
708. O(27) + H2NO3(203) ⇔ OH(30) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.8
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.35
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -69.64
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2NO3(203), NO2OH(227); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(27)+H2NO3(203)=OH(30)+NO2OH(227) 6.600000e+08 1.500 -0.360
709. O(27) + H2NO3(257) ⇔ OH(30) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = -104.96
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+H2NO3(257)=OH(30)+NO2OH(227) 2.645406e+08 1.500 -0.350
710. OH(30) + NO2OH(227) ⇔ NO3J(252) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.8+6.3+6.7
Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K'), comment="""Matched reaction 85 HNO3_r + OH <=> H2O_p + NO3_p in H_Abstraction/training This reaction matched rate rule [O/H/OneDeN;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -15.56
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -15.54
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); NO2OH(227), NO3J(252); ! Matched reaction 85 HNO3_r + OH <=> H2O_p + NO3_p in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeN;O_pri_rad] ! family: H_Abstraction OH(30)+NO2OH(227)=NO3J(252)+H2O(3) 8.730000e+00 3.500 -1.667
711. NO3J(252) + HNO2(221) ⇔ NO2(26) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -71.45
S298 (cal/mol*K) = -6.84
G298 (kcal/mol) = -69.41
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNO2(221)=NO2(26)+NO2OH(227) 8.700000e+04 2.690 -1.600 DUPLICATE
712. NO3J(252) + HNO2(191) ⇔ NO2(26) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.4+5.2
Arrhenius(A=(5.08719e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.37
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -32.43
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); NO3J(252), NO2OH(227); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+HNO2(191)=NO2(26)+NO2OH(227) 5.087190e-01 3.755 8.482
713. NO3J(252) + HNO2(190) ⇔ NO2(26) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -100.21
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -99.24
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNO2(190)=NO2(26)+NO2OH(227) 8.700000e+04 2.690 -1.600
714. NO3J(252) + HONO(124) ⇔ NO2(26) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4-0.0+2.1+3.3
Arrhenius(A=(1.0485e-07,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.60
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -24.19
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); NO3J(252), NO2OH(227); ! Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+HONO(124)=NO2(26)+NO2OH(227) 1.048500e-01 3.750 19.545
715. NO3J(252) + HNO2(221) ⇔ NO2(26) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -71.45
S298 (cal/mol*K) = -6.84
G298 (kcal/mol) = -69.41
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNO2(221)=NO2(26)+NO2OH(227) 8.820000e+04 2.690 -1.600 DUPLICATE
716. NO3J(252) + HN2O3(194) ⇔ ONONO(153) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -58.78
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HN2O3(194), ONONO(153); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(194)=ONONO(153)+NO2OH(227) 8.820000e+04 2.690 -1.600
717. NO3J(252) + HN2O3(231) ⇔ ONONO(153) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -65.54
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(231)=ONONO(153)+NO2OH(227) 8.700000e+04 2.690 -1.600
718. NO3J(252) + HN2O3(195) ⇔ NO2NO(222) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -57.83
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -57.55
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); HN2O3(195), NO2NO(222); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(195)=NO2NO(222)+NO2OH(227) 8.820000e+04 2.690 -1.600
719. NO3J(252) + HN2O3(239) ⇔ NO2NO(222) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.77
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -55.07
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(239)=NO2NO(222)+NO2OH(227) 8.820000e+04 2.690 -1.600
720. NO3J(252) + HN2O3(240) ⇔ NO2NO(222) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -101.99
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -101.92
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(240)=NO2NO(222)+NO2OH(227) 8.700000e+04 2.690 -1.600
721. NO3J(252) + HN2O3(241) ⇔ NO2NO(222) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -59.73
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -58.74
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HN2O3(241)=NO2NO(222)+NO2OH(227) 8.700000e+04 2.690 -1.600
722. ONOOJ(59) + H2NO3(203) ⇔ NO2OH(227) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.72
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -53.19
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), NO2OH(227); H2NO3(203), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ONOOJ(59)+H2NO3(203)=NO2OH(227)+ONOOH(148) 5.880000e+04 2.690 -1.600
723. ONOOJ(59) + H2NO3(257) ⇔ NO2OH(227) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.97
S298 (cal/mol*K) = -4.93
G298 (kcal/mol) = -88.51
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+H2NO3(257)=NO2OH(227)+ONOOH(148) 2.900000e+04 2.690 -1.600
724. NO3J(252) + H2NO3(202) ⇔ NO2OH(227) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.78
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = -65.14
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2NO3(202)=NO2OH(227)+ONOOH(148) 8.820000e+04 2.690 -1.600
725. NO3J(252) + H2NO3(246) ⇔ NO2OH(227) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -71.91
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2NO3(246)=NO2OH(227)+ONOOH(148) 8.700000e+04 2.690 -1.600
726. NO3J(252) + H2NO3(203) ⇔ NO2OH(227) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(176400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -69.74
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -68.77
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NO2OH(227); H2NO3(203), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+H2NO3(203)=NO2OH(227)+NO2OH(227) 1.764000e+05 2.690 -1.600
727. NO3J(252) + H2NO3(257) ⇔ NO2OH(227) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -104.99
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -104.08
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2NO3(257)=NO2OH(227)+NO2OH(227) 8.700000e+04 2.690 -1.600
728. X(1) + NO2OH(256) ⇔ OX(10) + HNO2X(255) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+15.9+17.2+17.9
SurfaceArrhenius(A=(1.824e+20,'cm^2/(mol*s)'), n=1.004, Ea=(63.657,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 4 used for ON;VacantSite Exact match found for rate rule [ON;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -2.72
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: NO2OH(256), OX(10); NO2OH(256), HNO2X(255); ! From training reaction 4 used for ON;VacantSite ! Exact match found for rate rule [ON;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+NO2OH(256)=OX(10)+HNO2X(255) 1.824000e+20 1.004 15.214
730. X(1) + NO2OH(256) ⇔ NO3JX(254) + HX(9) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.7+12.7+13.8
SurfaceArrhenius(A=(1.885e+21,'cm^2/(mol*s)'), n=-0.118, Ea=(119.493,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 22 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 28.56
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = 28.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: NO2OH(256), NO3JX(254); NO2OH(256), HX(9); ! From training reaction 22 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+NO2OH(256)=NO3JX(254)+HX(9) 1.885000e+21 -0.118 28.560
731. X(1) + NO2OH(256) ⇔ SX(253) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.6+15.6+15.6
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = -10.61
G298 (kcal/mol) = -12.90
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(253); NO2OH(256), SX(253); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_vdW_to_Bidentate X(1)+NO2OH(256)=SX(253) 4.000000e+19 0.000 0.000
732. OX(10) + NO2OH(256) ⇔ NO3JX(254) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+8.8+11.0+12.2
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(131.079,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 33 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.33
S298 (cal/mol*K) = 3.14
G298 (kcal/mol) = 30.39
! Template reaction: Surface_Abstraction_vdW ! From training reaction 33 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(10)+NO2OH(256)=NO3JX(254)+HOX(13) 4.030000e+19 0.000 31.329
734. NO2OH(256) + NH3_X(22) ⇔ NH2_X(35) + SX(260) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+3.6+7.7+9.7
SurfaceArrhenius(A=(5.92348e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(233.745,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [O=N;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 55.87
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = 57.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [O=N;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+NH3_X(22)=NH2_X(35)+SX(260) 5.923477e+19 0.010 55.866
735. NO2OH(256) + NH3_X(22) ⇔ NH2_X(35) + SX(261) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.2+14.8+15.0
SurfaceArrhenius(A=(5.92348e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(29.9,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [N=O;N-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.15
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 13.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [N=O;N-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+NH3_X(22)=NH2_X(35)+SX(261) 5.923477e+19 0.010 7.146
736. NO2OH(256) + NH3_X(22) ⇔ HX(9) + SX(258) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-8.2-0.1+3.9
SurfaceArrhenius(A=(2.5205e+16,'m^2/(mol*s)'), n=-0.0944745, Ea=(466.014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=N;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 461.5 to 466.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.31
S298 (cal/mol*K) = -25.40
G298 (kcal/mol) = 117.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=N;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 461.5 to 466.0 kJ/mol to match endothermicity of reaction. NO2OH(256)+NH3_X(22)=HX(9)+SX(258) 2.520502e+20 -0.094 111.380
737. NO2OH(256) + NH3_X(22) ⇔ HX(9) + SX(259) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.1+8.7+10.5
SurfaceArrhenius(A=(5.92348e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(204.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [N=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 48.76
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = 53.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [N=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+NH3_X(22)=HX(9)+SX(259) 5.923477e+19 0.010 48.757
738. HOX(13) + SX(262) ⇔ NO2OH(256) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -3.88
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -2.77
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HOX(13)+SX(262)=NO2OH(256)+NH2_X(35) 6.566667e+21 0.000 8.072
739. NO3JX(254) + NH3_X(22) ⇔ NO2OH(256) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+16.5+17.1+17.4
SurfaceArrhenius(A=(1.97e+22,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [NH3;*O] for rate rule [NH3;*O-N] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -16.93
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -14.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [NH3;*O] for rate rule [NH3;*O-N] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+NH3_X(22)=NO2OH(256)+NH2_X(35) 1.970000e+22 0.000 8.072
740. NO2OH(256) + NH2_X(35) ⇔ NO2JX(235) + H3NOX(96) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+14.3+15.0+15.4
SurfaceArrhenius(A=(8.45e+19,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*NH2] for rate rule [N-O;*NH2] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -8.87
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -8.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*NH2] for rate rule [N-O;*NH2] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO2OH(256)+NH2_X(35)=NO2JX(235)+H3NOX(96) 8.450000e+19 0.156 9.686
741. HX(9) + SX(263) ⇔ NO2OH(256) + NH2_X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -53.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+SX(263)=NO2OH(256)+NH2_X(35) 9.486980e+20 0.069 8.789
742. NO2OH(256) + NH2_X(35) ⇔ X(1) + SX(258) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-6.4+0.8+4.5
SurfaceArrhenius(A=(1.79804e+15,'m^2/(mol*s)'), n=0.0334387, Ea=(416.741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;N*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 412.9 to 416.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.68
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = 103.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(258); NO2OH(256), SX(258); ! Estimated using template [O;Adsorbate1] for rate rule [O=N;N*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 412.9 to 416.7 kJ/mol to match endothermicity of reaction. NO2OH(256)+NH2_X(35)=X(1)+SX(258) 1.798041e+19 0.033 99.604
743. NO2OH(256) + NH2_X(35) ⇔ X(1) + SX(259) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.2+4.2+6.4
SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [N=O;N*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.12
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = 38.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(35), SX(259); NO2OH(256), SX(259); ! Estimated using template [N;Adsorbate1] for rate rule [N=O;N*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW NO2OH(256)+NH2_X(35)=X(1)+SX(259) 2.015366e+16 0.178 59.585
744. NO2OH(256) + NH2_X(35) ⇔ NH_X(37) + SX(260) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.2+10.4+12.0
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(184.972,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.21
S298 (cal/mol*K) = 0.89
G298 (kcal/mol) = 43.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW NO2OH(256)+NH2_X(35)=NH_X(37)+SX(260) 7.256000e+20 0.000 44.209
745. NO2OH(256) + NH2_X(35) ⇔ NH_X(37) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+12.4+13.8+14.4
SurfaceArrhenius(A=(1.76637e+16,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.51
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = -0.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW NO2OH(256)+NH2_X(35)=NH_X(37)+SX(261) 1.766375e+20 0.049 18.093
746. HX(9) + NO2OH(256) ⇔ HOX(13) + HNO2(264) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;Abstracting] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = 2.28
G298 (kcal/mol) = -10.14
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using an average for rate rule [O-R;Abstracting] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW HX(9)+NO2OH(256)=HOX(13)+HNO2(264) 2.000000e+19 0.000 14.575
747. NO3JX(254) + H2_ads(89) ⇔ HX(9) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+16.4+16.9+17.2
SurfaceArrhenius(A=(1.31333e+18,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*O] for rate rule [H-H;*O-N] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -40.04
S298 (cal/mol*K) = -20.06
G298 (kcal/mol) = -34.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*O] for rate rule [H-H;*O-N] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+H2_ads(89)=HX(9)+NO2OH(256) 1.313333e+22 0.000 8.072
749. HX(9) + NO2OH(256) ⇔ X(1) + SX(260) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+3.0+6.3+7.9
SurfaceArrhenius(A=(1.45155e+12,'m^2/(mol*s)'), n=0.171837, Ea=(185.074,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [O=N;H*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.23
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 43.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), SX(260); NO2OH(256), SX(260); ! Estimated using template [O;H*] for rate rule [O=N;H*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HX(9)+NO2OH(256)=X(1)+SX(260) 1.451551e+16 0.172 44.234
750. HX(9) + NO2OH(256) ⇔ X(1) + SX(261) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.2+4.2+6.4
SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [N=O;H*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -1.01
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(9), SX(261); NO2OH(256), SX(261); ! Estimated using template [N;H*] for rate rule [N=O;H*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HX(9)+NO2OH(256)=X(1)+SX(261) 2.015366e+16 0.178 59.585
751. NO3JX(254) + H2OX(14) ⇔ HOX(13) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+14.9+15.1+15.2
SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [H2O;Abstracting] for rate rule [H2O;*O-N] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -9.28
S298 (cal/mol*K) = -11.53
G298 (kcal/mol) = -5.84
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [H2O;Abstracting] for rate rule [H2O;*O-N] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+H2OX(14)=HOX(13)+NO2OH(256) 4.000000e+19 0.000 3.400
752. NO2JX(235) + H2O2X(99) ⇔ HOX(13) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [HO-OH;*N] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -0.24
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = -0.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [HO-OH;*N] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO2JX(235)+H2O2X(99)=HOX(13)+NO2OH(256) 4.000000e+19 0.000 14.575
753. HOX(13) + NO2OH(256) ⇔ OX(10) + SX(260) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.5+10.5+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(173.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.46
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = 42.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+NO2OH(256)=OX(10)+SX(260) 3.628000e+20 0.000 41.465
754. HOX(13) + NO2OH(256) ⇔ OX(10) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.8+11.8+12.8
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = -16.07
G298 (kcal/mol) = -2.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(13)+NO2OH(256)=OX(10)+SX(261) 2.150000e+19 0.097 26.500
755. NO2OH(256) + H2OX(14) ⇔ HOX(13) + SX(260) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.3
SurfaceArrhenius(A=(7.15e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(265.732,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 63.51
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = 66.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+H2OX(14)=HOX(13)+SX(260) 7.150000e+20 -0.199 63.511
756. NO2OH(256) + H2OX(14) ⇔ HOX(13) + SX(261) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(3.94898e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(61.8863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.79
S298 (cal/mol*K) = -24.46
G298 (kcal/mol) = 22.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+H2OX(14)=HOX(13)+SX(261) 3.948985e+19 0.010 14.791
757. NH_X(37) + NO2OH(256) ⇔ HOX(13) + SX(265) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+10.7+12.3+13.2
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(81.956,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 9 used for O-R;*=NH Exact match found for rate rule [O-R;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.59
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Abstraction_vdW ! From training reaction 9 used for O-R;*=NH ! Exact match found for rate rule [O-R;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+NO2OH(256)=HOX(13)+SX(265) 1.248121e+16 0.969 19.588
758. NH_X(37) + NO2OH(256) ⇔ NO3JX(254) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.8+11.0+12.2
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(119.595,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 9 used for O-R;*=NH Exact match found for rate rule [O-R;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.58
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 28.59
! Template reaction: Surface_Abstraction_vdW ! From training reaction 9 used for O-R;*=NH ! Exact match found for rate rule [O-R;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+NO2OH(256)=NO3JX(254)+NH2_X(35) 1.248121e+16 0.969 28.584
759. NH_X(37) + NO2OH(256) ⇔ NO2JX(235) + H2NOX(103) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.9
SurfaceArrhenius(A=(4.15895e+13,'m^2/(mol*s)'), n=0.820356, Ea=(91.6797,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.64
S298 (cal/mol*K) = -13.78
G298 (kcal/mol) = -4.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NH_X(37)+NO2OH(256)=NO2JX(235)+H2NOX(103) 4.158951e+17 0.820 21.912
760. NH_X(37) + NO2OH(256) ⇔ HX(9) + SX(266) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+4.5+8.4+10.3
SurfaceArrhenius(A=(7.20477e+12,'m^2/(mol*s)'), n=0.894608, Ea=(210.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 50.38
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = 52.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+NO2OH(256)=HX(9)+SX(266) 7.204773e+16 0.895 50.377
761. NH_X(37) + NO2OH(256) ⇔ N_X(23) + SX(260) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.7+9.3+11.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(208.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 49.90
S298 (cal/mol*K) = 2.88
G298 (kcal/mol) = 49.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+NO2OH(256)=N_X(23)+SX(260) 3.628000e+20 0.000 49.895
762. NH_X(37) + NO2OH(256) ⇔ N_X(23) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.1+13.5+14.1
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.18
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NH_X(37)+NO2OH(256)=N_X(23)+SX(261) 8.831874e+19 0.049 18.093
763. NHO_X(51) + NO2OH(256) ⇔ HOX(13) + SX(243) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.0+12.5+13.2
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(90.0601,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.52
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 21.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=HOX(13)+SX(243) 1.787500e+20 -0.199 21.525
764. NHO_X(51) + NO2OH(256) ⇔ NO3JX(254) + H2NOX(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+8.1+10.6+11.8
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(144.944,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] Euclidian distance = 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 34.64
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 35.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HNO;O-R] ! Euclidian distance = 4.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO3JX(254)+H2NOX(73) 1.787500e+20 -0.199 34.642
765. NHO_X(51) + NO2OH(256) ⇔ NO2JX(235) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-O] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.00
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = 0.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HNO;N-O] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO2JX(235)+SX(114) 9.872462e+18 0.010 6.101
766. NHO_X(51) + NO2OH(256) ⇔ HOX(13) + SX(266) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+8.1+10.4+11.6
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(132.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.65
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = 36.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=HOX(13)+SX(266) 9.872462e+18 0.010 31.651
767. NHO_X(51) + NO2OH(256) ⇔ NO3JX(254) + H2NOX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.9+11.0+12.0
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(116.878,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.93
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = 31.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONR;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO3JX(254)+H2NOX(103) 9.872462e+18 0.010 27.934
768. NHO_X(51) + NO2OH(256) ⇔ NO2JX(235) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+12.0+13.0+13.5
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(57.5388,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONR;N-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -25.40
G298 (kcal/mol) = 21.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONR;N-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO2JX(235)+SX(115) 9.872462e+18 0.010 13.752
769. NHO_X(51) + NO2OH(256) ⇔ NO_X(24) + SX(260) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.4+12.4
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(111.594,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [O=N;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.67
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 29.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [O=N;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO_X(24)+SX(260) 1.974492e+19 0.010 26.671
770. NHO_X(51) + NO2OH(256) ⇔ NO_X(24) + SX(261) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.0+14.4+14.7
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [N=O;N-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -22.05
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -15.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [N=O;N-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NHO_X(51)+NO2OH(256)=NO_X(24)+SX(261) 1.974492e+19 0.010 6.101
771. NO2NO(238) + HOX(13) ⇔ NO_X(24) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -40.12
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -37.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO2NO(238)+HOX(13)=NO_X(24)+NO2OH(256) 6.566667e+21 0.000 8.072
772. NO3JX(254) + NHO_X(51) ⇔ NO_X(24) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+17,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-H;*O] for rate rule [N-H;*O-N] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -46.12
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = -43.37
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-H;*O] for rate rule [N-H;*O-N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+NHO_X(51)=NO_X(24)+NO2OH(256) 6.566667e+21 0.000 8.072
774. NOX2(119) + NO2OH(256) ⇔ SX(234) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+7.8+10.4+11.7
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(138.135,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.01
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 32.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+NO2OH(256)=SX(234)+HOX(13) 1.248121e+16 0.969 33.015
775. NOX2(119) + NO2OH(256) ⇔ NO3JX(254) + HNOXX(100) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+1.8+6.4+8.7
SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(251.853,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 60.19
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = 59.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NO] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NOX2(119)+NO2OH(256)=NO3JX(254)+HNOXX(100) 1.248121e+16 0.969 60.194
776. NOX2(119) + NO2OH(256) ⇔ NO2JX(235) + SX(133) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.6+12.8
SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-O;*=NO] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.81
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -4.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-O;*=NO] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW NOX2(119)+NO2OH(256)=NO2JX(235)+SX(133) 5.297507e+16 1.055 30.787
777. NOX2(119) + NO2OH(256) ⇔ OX(10) + SX(267) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.1-15.3-4.7+0.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(609.58,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 602.9 to 609.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 144.09
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = 155.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 602.9 to 609.6 kJ/mol to match endothermicity of reaction. NOX2(119)+NO2OH(256)=OX(10)+SX(267) 3.628000e+20 0.000 145.693
778. NOX2(119) + NO2OH(256) ⇔ OX(10) + SX(268) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+5.8+9.1+10.8
SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(187.283,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.76
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 46.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NOX2(119)+NO2OH(256)=OX(10)+SX(268) 2.150000e+19 0.097 44.762
779. NO3JX(254) + HONO(113) ⇔ NO2_X(25) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+12.9+13.7+14.1
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(45.3964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-N] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -24.60
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -24.19
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+HONO(113)=NO2_X(25)+NO2OH(256) 2.000000e+19 0.000 10.850
780. NO2JX(235) + ONOOH(149) ⇔ NO2_X(25) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.1+13.2+13.7
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;*N] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -15.68
S298 (cal/mol*K) = 7.82
G298 (kcal/mol) = -18.01
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;*N] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW NO2JX(235)+ONOOH(149)=NO2_X(25)+NO2OH(256) 2.000000e+19 0.000 14.575
781. N_X(23) + NO2OH(256) ⇔ N2O2X(237) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+6.2+9.0+10.5
SurfaceArrhenius(A=(1.09775e+11,'m^2/(mol*s)'), n=1.02854, Ea=(152.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for O-R;*#N Exact match found for rate rule [O-R;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.40
S298 (cal/mol*K) = -11.88
G298 (kcal/mol) = 39.94
! Template reaction: Surface_Abstraction_vdW ! From training reaction 10 used for O-R;*#N ! Exact match found for rate rule [O-R;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+NO2OH(256)=N2O2X(237)+HOX(13) 1.097746e+15 1.029 36.402
782. N_X(23) + NO2OH(256) ⇔ NO3JX(254) + NH_X(37) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.1+11.0+11.9
SurfaceArrhenius(A=(1.09775e+11,'m^2/(mol*s)'), n=1.02854, Ea=(95.8046,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for O-R;*#N Exact match found for rate rule [O-R;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.90
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = 23.50
! Template reaction: Surface_Abstraction_vdW ! From training reaction 10 used for O-R;*#N ! Exact match found for rate rule [O-R;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+NO2OH(256)=NO3JX(254)+NH_X(37) 1.097746e+15 1.029 22.898
783. N_X(23) + NO2OH(256) ⇔ NO2JX(235) + HNOX(123) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.9+11.0+12.1
SurfaceArrhenius(A=(3.17675e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*#N] for rate rule [N-O;*#N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.61
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -14.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*#N] for rate rule [N-O;*#N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N_X(23)+NO2OH(256)=NO2JX(235)+HNOX(123) 3.176748e+18 0.209 28.348
784. N_X(23) + NO2OH(256) ⇔ N2O3X(269) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+7.3+9.8+11.1
SurfaceArrhenius(A=(5.90531e+12,'m^2/(mol*s)'), n=0.618666, Ea=(141.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.73
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = 33.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+NO2OH(256)=N2O3X(269)+HX(9) 5.905306e+16 0.619 33.728
785. N2_X(50) + NO2OH(256) ⇔ NO3JX(254) + HN2X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+1.5+6.1+8.4
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(264.642,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 63.25
S298 (cal/mol*K) = -22.69
G298 (kcal/mol) = 70.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;Adsorbate2] for rate rule [N2;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW N2_X(50)+NO2OH(256)=NO3JX(254)+HN2X(84) 1.974492e+19 0.010 63.251
786. N2_X(50) + NO2OH(256) ⇔ NO2JX(235) + NNOHX(90) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+9.5+11.5+12.4
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(111.269,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [NN;N-R] for rate rule [N2;N-O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = 38.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [NN;N-R] for rate rule [N2;N-O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW N2_X(50)+NO2OH(256)=NO2JX(235)+NNOHX(90) 1.974492e+19 0.010 26.594
787. HONO(113) + NO2OH(256) ⇔ NO3JX(254) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+6.1+9.2+10.8
SurfaceArrhenius(A=(1.7875e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(183.354,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] Euclidian distance = 5.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 43.82
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = 43.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [HONO;O-R] ! Euclidian distance = 5.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO3JX(254)+SX(114) 1.787500e+20 -0.199 43.823
788. HONO(113) + NO2OH(256) ⇔ NO2JX(235) + SX(183) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.7+14.1+14.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-O] Euclidian distance = 5.0990195135927845 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.53
S298 (cal/mol*K) = -14.32
G298 (kcal/mol) = 3.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [HONO;N-O] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO2JX(235)+SX(183) 9.872462e+18 0.010 6.101
789. HONO(113) + NO2OH(256) ⇔ NO3JX(254) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+9.9+11.6+12.4
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(98.8449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.62
S298 (cal/mol*K) = -12.84
G298 (kcal/mol) = 27.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [ONOH;O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO3JX(254)+SX(178) 9.872462e+18 0.010 23.624
790. HONO(113) + NO2OH(256) ⇔ NO2JX(235) + SX(184) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+12.8+13.5+13.9
SurfaceArrhenius(A=(9.87246e+14,'m^2/(mol*s)'), n=0.0102509, Ea=(42.628,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;N-R] for rate rule [ONOH;N-O] Euclidian distance = 4.123105625617661 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.19
S298 (cal/mol*K) = -26.64
G298 (kcal/mol) = 18.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;N-R] for rate rule [ONOH;N-O] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO2JX(235)+SX(184) 9.872462e+18 0.010 10.188
791. HONO(113) + NO2OH(256) ⇔ NO2_X(25) + SX(260) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.4+8.9+10.6
SurfaceArrhenius(A=(3.575e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(201.641,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 48.19
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 48.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO2_X(25)+SX(260) 3.575000e+20 -0.199 48.193
792. HONO(113) + NO2OH(256) ⇔ NO2_X(25) + SX(261) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.0+14.4+14.7
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.53
S298 (cal/mol*K) = -14.32
G298 (kcal/mol) = 3.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HONO(113)+NO2OH(256)=NO2_X(25)+SX(261) 1.974492e+19 0.010 6.101
793. NO3JX(254) + H2O2X(99) ⇔ HO2X(95) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.2+14.0+14.4
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(45.3964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-N] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-H;Abstracting] for rate rule [O-H;*O-N] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+H2O2X(99)=HO2X(95)+NO2OH(256) 4.000000e+19 0.000 10.850
794. NO2JX(235) + H2O3X(213) ⇔ HO2X(95) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.4+13.5+14.0
SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;*N] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -23.10
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -22.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;*N] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO2JX(235)+H2O3X(213)=HO2X(95)+NO2OH(256) 4.000000e+19 0.000 14.575
795. NO2OH(256) + NO2OH(256) ⇔ NO3JX(254) + SX(260) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+0.0+5.3+7.9
SurfaceArrhenius(A=(3.575e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(304.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 72.79
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 72.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=N;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+NO2OH(256)=NO3JX(254)+SX(260) 3.575000e+20 -0.199 72.793
796. NO2OH(256) + NO2OH(256) ⇔ NO3JX(254) + SX(261) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.1+11.8+12.7
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(100.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.07
S298 (cal/mol*K) = -12.93
G298 (kcal/mol) = 27.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [N;Adsorbate2] for rate rule [N=O;O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW NO2OH(256)+NO2OH(256)=NO3JX(254)+SX(261) 1.974492e+19 0.010 24.073
797. H(29) + NH(36) ⇔ NH2(34) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 6 H + NH <=> H2N in Birad_R_Recombination/training This reaction matched rate rule [H_rad;N_birad/H] family: Birad_R_Recombination""")
H298 (kcal/mol) = -93.39
S298 (cal/mol*K) = -24.17
G298 (kcal/mol) = -86.19
! Template reaction: Birad_R_Recombination ! Flux pairs: H(29), NH2(34); NH(36), NH2(34); ! Matched reaction 6 H + NH <=> H2N in Birad_R_Recombination/training ! This reaction matched rate rule [H_rad;N_birad/H] ! family: Birad_R_Recombination H(29)+NH(36)=NH2(34) 1.000000e+13 0.000 0.000
798. HO2(57) + NH(36) ⇔ O2(2) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.7+5.3+5.6
Arrhenius(A=(9062.57,'m^3/(mol*s)'), n=0.69, Ea=(24.7894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;NH_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;NH_triplet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.14
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -43.42
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); NH(36), NH2(34); ! Estimated using average of templates [X_H;NH_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;NH_triplet] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+NH(36)=O2(2)+NH2(34) 9.062569e+09 0.690 5.925
800. NH(36) + NNHJ(63) ⇔ N2(4) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;N3d/H_d_Nrad] for rate rule [NH_triplet;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.90
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -99.54
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); NNHJ(63), N2(4); ! Estimated using template [Y_1centerbirad;N3d/H_d_Nrad] for rate rule [NH_triplet;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+NNHJ(63)=N2(4)+NH2(34) 1.700000e+08 1.500 -0.890
801. NH(36) + NOHJJ(64) ⇔ NO(5) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [NH_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -71.71
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = -70.85
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); NOHJJ(64), NO(5); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [NH_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+NOHJJ(64)=NO(5)+NH2(34) 3.300000e+08 1.500 -0.890
802. NH(36) + HNO(65) ⇔ NO(5) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.2+7.4+7.5
Arrhenius(A=(1039.23,'m^3/(mol*s)'), n=1.36, Ea=(-1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3d/H/NonDe;NH_triplet] + [N3d/H/NonDeO;Y_1centerbirad] for rate rule [N3d/H/NonDeO;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.78
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -44.65
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); NH(36), NH2(34); ! Estimated using average of templates [N3d/H/NonDe;NH_triplet] + [N3d/H/NonDeO;Y_1centerbirad] for rate rule [N3d/H/NonDeO;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+HNO(65)=NO(5)+NH2(34) 1.039230e+09 1.360 -0.265
804. NH(36) + NNOH(67) ⇔ N2O(7) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -79.65
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -77.99
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); NNOH(67), N2O(7); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+NNOH(67)=N2O(7)+NH2(34) 3.300000e+08 1.500 -0.360
805. NH(36) + ONHN(68) ⇔ N2O(7) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -95.71
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -94.50
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+ONHN(68)=N2O(7)+NH2(34) 2.645406e+08 1.500 -0.350
806. NH(36) + HNNO(69) ⇔ N2O(7) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;NH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -70.51
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -69.88
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;NH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNNO(69)=N2O(7)+NH2(34) 2.645406e+08 1.500 -0.350
807. NH(36) + HNO3(162) ⇔ ONOOJ(59) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = -56.09
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HNO3(162), ONOOJ(59); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNO3(162)=ONOOJ(59)+NH2(34) 3.300000e+08 1.500 -0.360
808. NH(36) + HNO3(163) ⇔ ONOOJ(59) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -61.71
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = -62.86
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+HNO3(163)=ONOOJ(59)+NH2(34) 2.645406e+08 1.500 -0.350
809. NH(36) + ONOOH(148) ⇔ ONOOJ(59) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = -6.37
! Template reaction: H_Abstraction ! Flux pairs: ONOOH(148), ONOOJ(59); NH(36), NH2(34); ! Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+ONOOH(148)=ONOOJ(59)+NH2(34) 8.700000e+12 0.000 4.750
810. ONOOJ(59) + NH2(34) ⇔ S(271) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.1+4.8
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(41.3295,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 34.9 to 41.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.35
S298 (cal/mol*K) = -40.46
G298 (kcal/mol) = 20.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(271); ONOOJ(59), S(271); ! Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 34.9 to 41.3 kJ/mol to match endothermicity of reaction. ONOOJ(59)+NH2(34)=S(271) 6.140000e+02 2.756 9.878
811. ONOOJ(59) + NH2(34) ⇔ S(272) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.34
S298 (cal/mol*K) = -39.23
G298 (kcal/mol) = 6.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(272); ONOOJ(59), S(272); ! Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ONOOJ(59)+NH2(34)=S(272) 6.140000e+02 2.756 1.658
812. ONOOJ(59) + NH2(34) ⇔ S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = -43.01
G298 (kcal/mol) = -30.04
! Template reaction: R_Recombination ! Flux pairs: NH2(34), S(273); ONOOJ(59), S(273); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C ONOOJ(59)+NH2(34)=S(273) 9.291490e+12 -0.300 0.000
813. NH(36) + HNO3(164) ⇔ ONOOJ(59) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;NH_triplet] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -40.40
S298 (cal/mol*K) = 31.07
G298 (kcal/mol) = -49.66
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NH(36), NH2(34); ! Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;NH_triplet] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction NH(36)+HNO3(164)=ONOOJ(59)+NH2(34) 1.700000e+08 1.500 2.360
814. ONOOJ(59) + NH2(34) ⇔ S(274) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -36.35
S298 (cal/mol*K) = -47.99
G298 (kcal/mol) = -22.05
! Template reaction: R_Recombination ! Flux pairs: NH2(34), S(274); ONOOJ(59), S(274); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C ONOOJ(59)+NH2(34)=S(274) 9.291490e+12 -0.300 0.000
815. NH(36) + HN2O2(168) ⇔ N2O2(70) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -30.41
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = -31.27
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HN2O2(168), N2O2(70); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O2(168)=N2O2(70)+NH2(34) 3.300000e+08 1.500 -0.360
816. NH(36) + HN2O2(169) ⇔ N2O2(70) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -37.95
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -38.02
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O2(169)=N2O2(70)+NH2(34) 2.645406e+08 1.500 -0.350
817. NH(36) + H2NO2(192) ⇔ HONO(124) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.8
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.48
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = -59.09
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2NO2(192), HONO(124); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+H2NO2(192)=HONO(124)+NH2(34) 6.600000e+08 1.500 -0.360
818. NH(36) + H2NO2(193) ⇔ HONO(124) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -66.21
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -65.86
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+H2NO2(193)=HONO(124)+NH2(34) 2.645406e+08 1.500 -0.350
819. HONO(124) + NH2(34) ⇔ S(275) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.2+3.6+4.4
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(55.3109,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 50.2 to 55.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.99
S298 (cal/mol*K) = -36.65
G298 (kcal/mol) = 22.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(275); HONO(124), S(275); ! Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 50.2 to 55.3 kJ/mol to match endothermicity of reaction. HONO(124)+NH2(34)=S(275) 6.140000e+02 2.756 13.220
820. HONO(124) + NH2(34) ⇔ S(226) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.69
S298 (cal/mol*K) = -35.42
G298 (kcal/mol) = 8.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(226); HONO(124), S(226); ! Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond HONO(124)+NH2(34)=S(226) 6.140000e+02 2.756 1.658
821. O(27) + NH3(6) ⇔ OH(30) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+1.2+3.5+4.8
Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 623 NH3_r + O_rad <=> HO + NH2_p23 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;NH2_rad] family: H_Abstraction""")
H298 (kcal/mol) = 4.65
S298 (cal/mol*K) = 6.00
G298 (kcal/mol) = 2.86
! Template reaction: H_Abstraction ! Flux pairs: NH3(6), NH2(34); O(27), OH(30); ! Matched reaction 623 NH3_r + O_rad <=> HO + NH2_p23 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;NH2_rad] ! family: H_Abstraction O(27)+NH3(6)=OH(30)+NH2(34) 2.820000e+07 1.940 27.883
822. OH(30) + NH2(34) ⇔ NH(36) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+2.3+4.1+5.1
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 626 OH_p23 + NH2_r12 <=> H2O + NH_p23 in H_Abstraction/training This reaction matched rate rule [NH2_rad_H;O_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -24.74
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); NH2(34), NH(36); ! Matched reaction 626 OH_p23 + NH2_r12 <=> H2O + NH_p23 in H_Abstraction/training ! This reaction matched rate rule [NH2_rad_H;O_pri_rad] ! family: H_Abstraction OH(30)+NH2(34)=NH(36)+H2O(3) 4.800000e+06 2.000 19.953
823. OH(30) + NH2(34) ⇔ NH2OH(97) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+7.6+7.4+7.2
Arrhenius(A=(4.41861e+11,'m^3/(mol*s)'), n=-1.35036, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.522069824462, var=8.72526504015, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N',), comment="""Estimated from node Root_N-1R->H_1CNOS->N""")
H298 (kcal/mol) = -63.01
S298 (cal/mol*K) = -34.42
G298 (kcal/mol) = -52.75
! Template reaction: R_Recombination ! Flux pairs: NH2(34), NH2OH(97); OH(30), NH2OH(97); ! Estimated from node Root_N-1R->H_1CNOS->N OH(30)+NH2(34)=NH2OH(97) 4.418610e+17 -1.350 0.000
824. NH(36) + HNO2(221) ⇔ NO2(26) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [NH_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.63
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -60.21
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HNO2(221), NO2(26); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [NH_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNO2(221)=NO2(26)+NH2(34) 3.300000e+08 1.500 -0.890 DUPLICATE
825. NH(36) + HNO2(191) ⇔ NO2(26) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.56
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -23.23
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); NH(36), NH2(34); ! Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+HNO2(191)=NO2(26)+NH2(34) 1.700000e+08 1.500 2.360
826. NO2(26) + NH2(34) ⇔ S(276) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -52.35
S298 (cal/mol*K) = -40.25
G298 (kcal/mol) = -40.35
! Template reaction: R_Recombination ! Flux pairs: NH2(34), S(276); NO2(26), S(276); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C NO2(26)+NH2(34)=S(276) 9.291490e+12 -0.300 0.000
827. NH(36) + HNO2(190) ⇔ NO2(26) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.40
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -90.04
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNO2(190)=NO2(26)+NH2(34) 2.645406e+08 1.500 -0.350
828. NH(36) + HONO(124) ⇔ NO2(26) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeN;Y_1centerbirad] for rate rule [O/H/OneDeN;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -14.99
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); NH(36), NH2(34); ! Estimated using template [O/H/OneDeN;Y_1centerbirad] for rate rule [O/H/OneDeN;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+HONO(124)=NO2(26)+NH2(34) 1.700000e+08 1.500 24.760
829. NO2(26) + NH2(34) ⇔ S(277) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+2.0+3.6+4.5
Arrhenius(A=(1228,'cm^3/(mol*s)'), n=2.756, Ea=(63.5732,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.2 to 63.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.14
S298 (cal/mol*K) = -33.18
G298 (kcal/mol) = 24.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(277); NO2(26), S(277); ! Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 59.2 to 63.6 kJ/mol to match endothermicity of reaction. NO2(26)+NH2(34)=S(277) 1.228000e+03 2.756 15.194
830. NO2(26) + NH2(34) ⇔ S(278) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [N3d_Od;NH2J] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.46
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 10.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(278); NO2(26), S(278); ! Estimated using template [R_R;NH2J] for rate rule [N3d_Od;NH2J] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond NO2(26)+NH2(34)=S(278) 6.140000e+02 2.756 1.658
832. NH(36) + HNO2(221) ⇔ NO2(26) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.63
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -60.21
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HNO2(221), NO2(26); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNO2(221)=NO2(26)+NH2(34) 3.300000e+08 1.500 -0.360 DUPLICATE
833. NH(36) + HN2O3(194) ⇔ ONONO(153) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -50.27
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -49.58
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HN2O3(194), ONONO(153); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O3(194)=ONONO(153)+NH2(34) 3.300000e+08 1.500 -0.360
834. NH(36) + HN2O3(231) ⇔ ONONO(153) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -57.00
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -56.34
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+HN2O3(231)=ONONO(153)+NH2(34) 2.645406e+08 1.500 -0.350
835. NH(36) + HN2O3(195) ⇔ NO2NO(222) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -48.02
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -48.35
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HN2O3(195), NO2NO(222); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O3(195)=NO2NO(222)+NH2(34) 3.300000e+08 1.500 -0.360
836. NH(36) + HN2O3(239) ⇔ NO2NO(222) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -45.87
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O3(239)=NO2NO(222)+NH2(34) 3.300000e+08 1.500 -0.360
837. NH(36) + HN2O3(240) ⇔ NO2NO(222) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -92.18
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -92.72
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+HN2O3(240)=NO2NO(222)+NH2(34) 2.645406e+08 1.500 -0.350
838. NH(36) + HN2O3(241) ⇔ NO2NO(222) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -49.91
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -49.54
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HN2O3(241)=NO2NO(222)+NH2(34) 2.645406e+08 1.500 -0.350
839. NH(36) + H2NO3(202) ⇔ ONOOH(148) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.96
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -55.94
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2NO3(202), ONOOH(148); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+H2NO3(202)=ONOOH(148)+NH2(34) 3.300000e+08 1.500 -0.360
840. NH(36) + H2NO3(246) ⇔ ONOOH(148) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = 3.41
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+H2NO3(246)=ONOOH(148)+NH2(34) 2.645406e+08 1.500 -0.350
841. ONOOH(148) + NH2(34) ⇔ S(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.1+4.8
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(40.6289,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 34.9 to 40.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.33
S298 (cal/mol*K) = -40.02
G298 (kcal/mol) = 20.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(279); ONOOH(148), S(279); ! Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 34.9 to 40.6 kJ/mol to match endothermicity of reaction. ONOOH(148)+NH2(34)=S(279) 6.140000e+02 2.756 9.711
842. ONOOH(148) + NH2(34) ⇔ S(280) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.35
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = 6.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(280); ONOOH(148), S(280); ! Estimated using template [R_R;NH2J] for rate rule [N3d-NonDe_Od;NH2J] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ONOOH(148)+NH2(34)=S(280) 6.140000e+02 2.756 1.658
843. NH(36) + H2NO3(203) ⇔ NO2OH(227) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.8
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.93
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -59.57
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2NO3(203), NO2OH(227); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+H2NO3(203)=NO2OH(227)+NH2(34) 6.600000e+08 1.500 -0.360
844. NH(36) + H2NO3(257) ⇔ NO2OH(227) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -95.18
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -94.88
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+H2NO3(257)=NO2OH(227)+NH2(34) 2.645406e+08 1.500 -0.350
845. NO2OH(227) + NH2(34) ⇔ NO3J(252) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 660 used for O/H/OneDeN;NH2_rad Exact match found for rate rule [O/H/OneDeN;NH2_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -3.74
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); NO2OH(227), NO3J(252); ! From training reaction 660 used for O/H/OneDeN;NH2_rad ! Exact match found for rate rule [O/H/OneDeN;NH2_rad] ! Euclidian distance = 0 ! family: H_Abstraction NO2OH(227)+NH2(34)=NO3J(252)+NH3(6) 9.200000e+05 1.940 1.920
846. NO2OH(227) + NH2(34) ⇔ S(281) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.3+3.8+4.6
Arrhenius(A=(1228,'cm^3/(mol*s)'), n=2.756, Ea=(59.4514,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N5dc;NH2J] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 55.6 to 59.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = -32.77
G298 (kcal/mol) = 23.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(281); NO2OH(227), S(281); ! Estimated using template [R_R;NH2J] for rate rule [Od_N5dc;NH2J] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 55.6 to 59.5 kJ/mol to match endothermicity of reaction. NO2OH(227)+NH2(34)=S(281) 1.228000e+03 2.756 14.209
847. NO2OH(227) + NH2(34) ⇔ S(282) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-8.9-3.8-1.1
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(267.474,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;NH2J] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 256.8 to 267.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.38
S298 (cal/mol*K) = -57.82
G298 (kcal/mol) = 78.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(282); NO2OH(227), S(282); ! Estimated using an average for rate rule [R_R;NH2J] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 256.8 to 267.5 kJ/mol to match endothermicity of reaction. NO2OH(227)+NH2(34)=S(282) 6.140000e+02 2.756 63.928
848. NH2(34) + NH2(34) ⇔ NH(36) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.8+6.6+6.9
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 627 NH2_r12 + NH2_r3 <=> NH3_p23 + NH_p1 in H_Abstraction/training This reaction matched rate rule [NH2_rad_H;NH2_rad] family: H_Abstraction""")
H298 (kcal/mol) = -14.07
S298 (cal/mol*K) = -3.78
G298 (kcal/mol) = -12.94
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); NH2(34), NH(36); ! Matched reaction 627 NH2_r12 + NH2_r3 <=> NH3_p23 + NH_p1 in H_Abstraction/training ! This reaction matched rate rule [NH2_rad_H;NH2_rad] ! family: H_Abstraction NH2(34)+NH2(34)=NH(36)+NH3(6) 1.000000e+14 0.000 9.940
849. NH2NH2(83) ⇔ NH2(34) + NH2(34) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7+3.5+8.2+10.5
Arrhenius(A=(1.57e+21,'s^-1'), n=-1.04, Ea=(66565,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K'), comment="""Matched reaction 23 N2H4 <=> NH2 + NH2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_1CNOS->N] family: R_Recombination""")
H298 (kcal/mol) = 65.58
S298 (cal/mol*K) = 36.19
G298 (kcal/mol) = 54.80
! Template reaction: R_Recombination ! Flux pairs: NH2NH2(83), NH2(34); NH2NH2(83), NH2(34); ! Matched reaction 23 N2H4 <=> NH2 + NH2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_1CNOS->N] ! family: R_Recombination NH2NH2(83)=NH2(34)+NH2(34) 1.570000e+21 -1.040 66.565
850. O(27) + NH2OJ(283) ⇔ H2NO2(270) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -27.61
! Template reaction: Birad_R_Recombination ! Flux pairs: NH2OJ(283), H2NO2(270); O(27), H2NO2(270); ! Estimated using an average for rate rule [O_sec_rad;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(27)+NH2OJ(283)=H2NO2(270) 1.231447e+10 0.968 -0.479
851. H(29) + HNOO(284) ⇔ H2NO2(270) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O""")
H298 (kcal/mol) = -99.20
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -90.95
! Template reaction: R_Recombination ! Flux pairs: HNOO(284), H2NO2(270); H(29), H2NO2(270); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O H(29)+HNOO(284)=H2NO2(270) 5.250690e+09 1.273 0.000
852. H2NO2(270) ⇔ H2NO2(285) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.1+7.2+8.8
Arrhenius(A=(5.66219e+08,'s^-1'), n=1.32333, Ea=(164.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_O;O_rad_out;XH_out] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -0.41
! Template reaction: intra_H_migration ! Flux pairs: H2NO2(270), H2NO2(285); ! Estimated using an average for rate rule [R3H_SS_O;O_rad_out;XH_out] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration H2NO2(270)=H2NO2(285) 5.662189e+08 1.323 39.387
853. X(1) + H2NO2(270) ⇔ SX(286) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.00480264, n=0.684667, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(286); H2NO2(270), SX(286); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H2NO2(270)=SX(286) 4.803e-03 0.685 0.000 STICK
854. HO2(57) + HNOO(284) ⇔ O2(2) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+5.9
Arrhenius(A=(44.7975,'m^3/(mol*s)'), n=1.50305, Ea=(26.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -48.18
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); HNOO(284), H2NO2(270); ! Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(57)+HNOO(284)=O2(2)+H2NO2(270) 4.479746e+07 1.503 6.347
855. OH(30) + H3NO2(211) ⇔ H2O(3) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -31.75
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -32.53
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); OH(30), H2O(3); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(30)+H3NO2(211)=H2O(3)+H2NO2(270) 1.100000e+12 0.000 -0.437
856. HNOO(284) + NNHJ(63) ⇔ N2(4) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/NonDeO;N3d/H_d_Nrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -106.71
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -104.31
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); NNHJ(63), N2(4); ! Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/NonDeO;N3d/H_d_Nrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+NNHJ(63)=N2(4)+H2NO2(270) 9.200000e+05 1.940 -1.150
857. NOHJJ(64) + HNOO(284) ⇔ NO(5) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -6.39
G298 (kcal/mol) = -75.62
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); NOHJJ(64), NO(5); ! Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NOHJJ(64)+HNOO(284)=NO(5)+H2NO2(270) 2.900000e+04 2.690 -1.600
858. HNO(65) + HNOO(284) ⇔ NO(5) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -50.59
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -49.41
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); HNOO(284), H2NO2(270); ! Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(65)+HNOO(284)=NO(5)+H2NO2(270) 9.200000e+05 1.940 -1.150
859. NO(5) + H2NO2(270) ⇔ S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.7
Arrhenius(A=(122000,'m^3/(mol*s)'), n=0.2, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = -12.53
! Template reaction: R_Recombination ! Flux pairs: H2NO2(270), S(273); NO(5), S(273); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O NO(5)+H2NO2(270)=S(273) 1.220000e+11 0.200 0.000
860. NH2(34) + H3NO2(211) ⇔ H2NO2(270) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.7+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(11.6524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;NH2_rad] for rate rule [O/H/NonDeO;NH2_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -20.73
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); NH2(34), NH3(6); ! Estimated using template [O_sec;NH2_rad] for rate rule [O/H/NonDeO;NH2_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction NH2(34)+H3NO2(211)=H2NO2(270)+NH3(6) 9.200000e+05 1.940 2.785
861. HNOO(284) + NNOH(67) ⇔ N2O(7) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -85.46
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -82.75
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); NNOH(67), N2O(7); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+NNOH(67)=N2O(7)+H2NO2(270) 2.900000e+04 2.690 -1.600
862. HNOO(284) + ONHN(68) ⇔ N2O(7) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.52
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = -99.27
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+ONHN(68)=N2O(7)+H2NO2(270) 2.900000e+04 2.690 -1.600
863. HNOO(284) + HNNO(69) ⇔ N2O(7) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -76.32
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -74.64
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HNNO(69)=N2O(7)+H2NO2(270) 2.900000e+04 2.690 -1.600
864. HNOO(284) + HNO3(162) ⇔ ONOOJ(59) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.80
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = -60.85
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HNO3(162), ONOOJ(59); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HNO3(162)=ONOOJ(59)+H2NO2(270) 2.900000e+04 2.690 -1.600
865. HNOO(284) + HNO3(163) ⇔ ONOOJ(59) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.52
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -67.62
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+HNO3(163)=ONOOJ(59)+H2NO2(270) 2.900000e+04 2.690 -1.600
866. ONOOJ(59) + H2NO2(270) ⇔ HNOO(284) + ONOOH(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.4+5.7+6.4
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(46.1077,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 11.02
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 11.14
! Template reaction: H_Abstraction ! Flux pairs: ONOOJ(59), ONOOH(148); H2NO2(270), HNOO(284); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+H2NO2(270)=HNOO(284)+ONOOH(148) 5.800000e+04 2.690 11.020
867. HNOO(284) + HNO3(164) ⇔ ONOOJ(59) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -46.22
S298 (cal/mol*K) = 27.55
G298 (kcal/mol) = -54.43
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); HNOO(284), H2NO2(270); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNOO(284)+HNO3(164)=ONOOJ(59)+H2NO2(270) 9.200000e+05 1.940 0.870
868. HNOO(284) + HN2O2(168) ⇔ N2O2(70) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -36.22
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -36.04
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HN2O2(168), N2O2(70); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HN2O2(168)=N2O2(70)+H2NO2(270) 2.900000e+04 2.690 -1.600
869. HNOO(284) + HN2O2(169) ⇔ N2O2(70) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.77
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -42.78
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+HN2O2(169)=N2O2(70)+H2NO2(270) 2.900000e+04 2.690 -1.600
870. HNOO(284) + H2NO2(192) ⇔ HONO(124) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.29
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -63.86
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2NO2(192), HONO(124); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+H2NO2(192)=HONO(124)+H2NO2(270) 5.800000e+04 2.690 -1.600
871. HNOO(284) + H2NO2(193) ⇔ HONO(124) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.02
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -70.62
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+H2NO2(193)=HONO(124)+H2NO2(270) 2.900000e+04 2.690 -1.600
872. HONO(124) + H2NO2(270) ⇔ NO2(26) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(23.9973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.41
S298 (cal/mol*K) = -4.06
G298 (kcal/mol) = -7.20
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); HONO(124), NO2(26); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HONO(124)+H2NO2(270)=NO2(26)+H3NO2(211) 4.486829e+03 2.720 5.736
873. O(27) + H3NO2(211) ⇔ OH(30) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -15.79
S298 (cal/mol*K) = 6.95
G298 (kcal/mol) = -17.86
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); O(27), OH(30); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(27)+H3NO2(211)=OH(30)+H2NO2(270) 8.700000e+12 0.000 4.750
874. OH(30) + H2NO2(270) ⇔ HNOO(284) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.7+5.1+5.9
Arrhenius(A=(0.527636,'m^3/(mol*s)'), n=2.345, Ea=(58.9588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.56
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -19.98
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); H2NO2(270), HNOO(284); ! Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+H2NO2(270)=HNOO(284)+H2O(3) 5.276362e+05 2.345 14.091
875. OH(30) + H2NO2(270) ⇔ NOOO(287) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O""")
H298 (kcal/mol) = -35.19
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = -23.73
! Template reaction: R_Recombination ! Flux pairs: H2NO2(270), NOOO(287); OH(30), NOOO(287); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O OH(30)+H2NO2(270)=NOOO(287) 2.000000e+13 0.000 0.000
876. HNOO(284) + HNO2(221) ⇔ NO2(26) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.45
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -64.98
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HNO2(221), NO2(26); ! Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+HNO2(221)=NO2(26)+H2NO2(270) 2.900000e+04 2.690 -1.600 DUPLICATE
877. HNO2(191) + HNOO(284) ⇔ NO2(26) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.37
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = -28.00
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); HNOO(284), H2NO2(270); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO2(191)+HNOO(284)=NO2(26)+H2NO2(270) 9.200000e+05 1.940 0.870
878. HNO2(190) + HNOO(284) ⇔ NO2(26) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.21
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -94.81
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(190)+HNOO(284)=NO2(26)+H2NO2(270) 2.900000e+04 2.690 -1.600
879. HONO(124) + HNOO(284) ⇔ NO2(26) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.60
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -19.75
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); HNOO(284), H2NO2(270); ! Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HONO(124)+HNOO(284)=NO2(26)+H2NO2(270) 9.200000e+05 1.940 1.920
880. HNOO(284) + HNO2(221) ⇔ NO2(26) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.45
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -64.98
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HNO2(221), NO2(26); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HNO2(221)=NO2(26)+H2NO2(270) 2.900000e+04 2.690 -1.600 DUPLICATE
881. HNOO(284) + HN2O3(194) ⇔ ONONO(153) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -54.34
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HN2O3(194), ONONO(153); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HN2O3(194)=ONONO(153)+H2NO2(270) 2.900000e+04 2.690 -1.600
882. HNOO(284) + HN2O3(231) ⇔ ONONO(153) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -61.11
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+HN2O3(231)=ONONO(153)+H2NO2(270) 2.900000e+04 2.690 -1.600
883. HNOO(284) + HN2O3(195) ⇔ NO2NO(222) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -53.11
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HN2O3(195), NO2NO(222); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HN2O3(195)=NO2NO(222)+H2NO2(270) 2.900000e+04 2.690 -1.600
884. HNOO(284) + HN2O3(239) ⇔ NO2NO(222) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -50.64
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HN2O3(239)=NO2NO(222)+H2NO2(270) 2.900000e+04 2.690 -1.600
885. HNOO(284) + HN2O3(240) ⇔ NO2NO(222) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.99
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -97.48
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+HN2O3(240)=NO2NO(222)+H2NO2(270) 2.900000e+04 2.690 -1.600
886. HNOO(284) + HN2O3(241) ⇔ NO2NO(222) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.73
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -54.30
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+HN2O3(241)=NO2NO(222)+H2NO2(270) 2.900000e+04 2.690 -1.600
887. HNOO(284) + H2NO3(202) ⇔ ONOOH(148) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.78
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -60.71
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2NO3(202), ONOOH(148); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+H2NO3(202)=ONOOH(148)+H2NO2(270) 2.900000e+04 2.690 -1.600
888. HNOO(284) + H2NO3(246) ⇔ ONOOH(148) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.51
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -67.47
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+H2NO3(246)=ONOOH(148)+H2NO2(270) 2.900000e+04 2.690 -1.600
889. ONOOJ(59) + H3NO2(211) ⇔ ONOOH(148) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -1.17
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = -1.41
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); ONOOJ(59), ONOOH(148); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction ONOOJ(59)+H3NO2(211)=ONOOH(148)+H2NO2(270) 4.100000e+04 2.500 10.206
890. HNOO(284) + H2NO3(203) ⇔ NO2OH(227) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.74
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -64.33
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2NO3(203), NO2OH(227); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+H2NO3(203)=NO2OH(227)+H2NO2(270) 5.800000e+04 2.690 -1.600
891. HNOO(284) + H2NO3(257) ⇔ NO2OH(227) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.99
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -99.64
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNOO(284)+H2NO3(257)=NO2OH(227)+H2NO2(270) 2.900000e+04 2.690 -1.600
892. NO3J(252) + H3NO2(211) ⇔ NO2OH(227) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4-0.0+2.1+3.3
Arrhenius(A=(1.0485e-07,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -16.99
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); NO3J(252), NO2OH(227); ! Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+H3NO2(211)=NO2OH(227)+H2NO2(270) 1.048500e-01 3.750 19.545
893. NH(36) + H3NO2(211) ⇔ NH2(34) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.38
S298 (cal/mol*K) = 4.73
G298 (kcal/mol) = -7.79
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); NH(36), NH2(34); ! Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+H3NO2(211)=NH2(34)+H2NO2(270) 8.700000e+12 0.000 4.750
894. NH2(34) + H2NO2(270) ⇔ HNOO(284) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.1+5.8+6.3
Arrhenius(A=(0.0682788,'m^3/(mol*s)'), n=2.385, Ea=(16.4013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.26
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -8.18
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); H2NO2(270), HNOO(284); ! Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH2(34)+H2NO2(270)=HNOO(284)+NH3(6) 6.827884e+04 2.385 3.920
895. NH2(34) + H2NO2(270) ⇔ NOON(288) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -44.24
S298 (cal/mol*K) = -43.87
G298 (kcal/mol) = -31.16
! Template reaction: R_Recombination ! Flux pairs: H2NO2(270), NOON(288); NH2(34), NOON(288); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C NH2(34)+H2NO2(270)=NOON(288) 9.291490e+12 -0.300 0.000
896. H2NO2(270) + H2NO2(270) ⇔ HNOO(284) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.2+5.5+6.3
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(51.003,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 12.55
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); H2NO2(270), HNOO(284); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2NO2(270)+H2NO2(270)=HNOO(284)+H3NO2(211) 5.800000e+04 2.690 12.190
897. H2N2O(289) ⇔ NH2NO(121) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -48.33
! Template reaction: Intra_Disproportionation ! Flux pairs: H2N2O(289), NH2NO(121); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation H2N2O(289)=NH2NO(121) 1.949000e+11 0.486 5.464
898. H(29) + HNNO(69) ⇔ NH2NO(121) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.27792e+06,'m^3/(mol*s)'), n=0.315465, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.200606974831, var=0.612647101718, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -82.24
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = -74.61
! Template reaction: R_Recombination ! Flux pairs: HNNO(69), NH2NO(121); H(29), NH2NO(121); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO H(29)+HNNO(69)=NH2NO(121) 7.277920e+12 0.315 0.000
900. X(1) + X(1) + NH2NO(121) ⇔ SX(131) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(131); X(1), SX(131); NH2NO(121), SX(131); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NH2NO(121)=SX(131) 7.300e-02 0.201 0.000 STICK
901. X(1) + X(1) + NH2NO(121) ⇔ HX(9) + HN2OX(116) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0609262, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.63
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -10.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NH2NO(121), HN2OX(116); NH2NO(121), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NH2NO(121)=HX(9)+HN2OX(116) 6.093e-02 0.077 4.500 STICK
902. X(1) + X(1) + NH2NO(121) ⇔ OX(10) + H2N2X(156) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -46.08
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: NH2NO(121), OX(10); NH2NO(121), H2N2X(156); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+NH2NO(121)=OX(10)+H2N2X(156) 1.000e-02 0.000 10.000 STICK
903. X(1) + NH2NO(121) ⇔ NH2NO(112) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(32.8066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), NH2NO(112); NH2NO(121), NH2NO(112); ! Estimated using an average for rate rule [O=N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+NH2NO(121)=NH2NO(112) 1.000e+00 0.000 7.841 STICK
904. X(1) + X(1) + NH2NO(121) ⇔ SX(291) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -23.38
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -10.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(291); X(1), SX(291); NH2NO(121), SX(291); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+NH2NO(121)=SX(291) 7.300e-02 0.201 0.000 STICK
905. HO2(57) + HNNO(69) ⇔ O2(2) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+5.9
Arrhenius(A=(44.7975,'m^3/(mol*s)'), n=1.50305, Ea=(26.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -32.99
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -31.84
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); HNNO(69), NH2NO(121); ! Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(57)+HNNO(69)=O2(2)+NH2NO(121) 4.479746e+07 1.503 6.347
906. O2(2) + NH2NO(121) ⇔ S(292) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-9.1-3.2-0.2
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(316.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 312.5 to 316.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.69
S298 (cal/mol*K) = -29.34
G298 (kcal/mol) = 83.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), S(292); NH2NO(121), S(292); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 312.5 to 316.7 kJ/mol to match endothermicity of reaction. O2(2)+NH2NO(121)=S(292) 2.339932e+07 2.021 75.694
907. O2(2) + NH2NO(121) ⇔ S(272) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-5.7-3.2-2.2
Arrhenius(A=(1.97699e+30,'m^3/(mol*s)'), n=-8.04, Ea=(227.926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 225.1 to 227.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.79
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = 63.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), S(272); NH2NO(121), S(272); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 225.1 to 227.9 kJ/mol to match endothermicity of reaction. O2(2)+NH2NO(121)=S(272) 1.976994e+36 -8.040 54.476
908. O2(2) + NH2NO(121) ⇔ S(293) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.4-4.0-1.2
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(279.661,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 275.2 to 279.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.77
S298 (cal/mol*K) = -33.09
G298 (kcal/mol) = 75.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), S(293); NH2NO(121), S(293); ! Estimated using an average for rate rule [R_R;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 275.2 to 279.7 kJ/mol to match endothermicity of reaction. O2(2)+NH2NO(121)=S(293) 1.674057e+02 2.988 66.841
909. OH(30) + H3N2O(294) ⇔ H2O(3) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -84.48
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -83.81
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H3N2O(294), NH2NO(121); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+H3N2O(294)=H2O(3)+NH2NO(121) 2.400000e+06 2.000 -1.190
910. OH(30) + H3N2O(295) ⇔ H2O(3) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -83.42
S298 (cal/mol*K) = -3.33
G298 (kcal/mol) = -82.43
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+H3N2O(295)=H2O(3)+NH2NO(121) 1.904881e+06 2.000 -1.190
911. OH(30) + H3N2O(296) ⇔ H2O(3) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(5.71464,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -128.06
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -126.31
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H3N2O(296), NH2NO(121); ! Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(30)+H3N2O(296)=H2O(3)+NH2NO(121) 5.714644e+06 2.000 -1.190
912. NNHJ(63) + HNNO(69) ⇔ N2(4) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/OneDe;N3d/H_d_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.75
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -87.96
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); NNHJ(63), N2(4); ! Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/OneDe;N3d/H_d_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NNHJ(63)+HNNO(69)=N2(4)+NH2NO(121) 9.200000e+05 1.940 -1.150
913. NOHJJ(64) + HNNO(69) ⇔ NO(5) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;XH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -59.27
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); NOHJJ(64), NO(5); ! Estimated using template [N3s_rad;XH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NOHJJ(64)+HNNO(69)=NO(5)+NH2NO(121) 1.800000e+06 1.940 -1.150
914. HNO(65) + HNNO(69) ⇔ NO(5) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -33.06
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); HNNO(69), NH2NO(121); ! Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(65)+HNNO(69)=NO(5)+NH2NO(121) 9.200000e+05 1.940 -1.150
915. NH2(34) + H3N2O(294) ⇔ NH2NO(121) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -73.18
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -72.01
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H3N2O(294), NH2NO(121); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NH2(34)+H3N2O(294)=NH2NO(121)+NH3(6) 1.800000e+06 1.940 -1.150
916. NH2(34) + H3N2O(295) ⇔ NH2NO(121) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -72.12
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -70.63
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+H3N2O(295)=NH2NO(121)+NH3(6) 9.099451e+05 1.940 -1.150
917. NH2(34) + H3N2O(296) ⇔ NH2NO(121) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(2.72984,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -116.76
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -114.51
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H3N2O(296), NH2NO(121); ! Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NH2(34)+H3N2O(296)=NH2NO(121)+NH3(6) 2.729835e+06 1.940 -1.150
918. HNNO(69) + NNOH(67) ⇔ N2O(7) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -68.50
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -66.41
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); NNOH(67), N2O(7); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+NNOH(67)=N2O(7)+NH2NO(121) 1.633401e+05 2.315 0.265
919. HNNO(69) + ONHN(68) ⇔ N2O(7) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.4+6.7
Arrhenius(A=(0.385526,'m^3/(mol*s)'), n=2.1275, Ea=(-1.85142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -84.56
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -82.92
! Template reaction: Disproportionation ! Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+ONHN(68)=N2O(7)+NH2NO(121) 3.855263e+05 2.127 -0.443
920. HNNO(69) + HNNO(69) ⇔ N2O(7) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.8+7.1
Arrhenius(A=(0.32668,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;NH_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.36
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -58.30
! Template reaction: Disproportionation ! Estimated using template [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;NH_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+HNNO(69)=N2O(7)+NH2NO(121) 3.266803e+05 2.315 0.265
921. O2_ads(71) + NH2NO(121) ⇔ SX(297) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(192.613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 46.04
S298 (cal/mol*K) = -24.36
G298 (kcal/mol) = 53.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(297); O2_ads(71), SX(297); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond O2_ads(71)+NH2NO(121)=SX(297) 1.000e-01 0.000 46.036 STICK
922. O2_ads(71) + NH2NO(121) ⇔ SX(298) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(226.823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 223.7 to 226.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.46
S298 (cal/mol*K) = -36.80
G298 (kcal/mol) = 64.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(298); O2_ads(71), SX(298); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 223.7 to 226.8 kJ/mol to match endothermicity of reaction. O2_ads(71)+NH2NO(121)=SX(298) 1.000e-01 0.000 54.212 STICK
923. O2_ads(71) + NH2NO(121) ⇔ SX(299) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(138.047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.3 to 138.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.57
S298 (cal/mol*K) = -38.35
G298 (kcal/mol) = 44.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(299); O2_ads(71), SX(299); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.3 to 138.0 kJ/mol to match endothermicity of reaction. O2_ads(71)+NH2NO(121)=SX(299) 1.000e-01 0.000 32.994 STICK
924. O2_ads(71) + NH2NO(121) ⇔ SX(300) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(189.782,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 186.4 to 189.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.54
S298 (cal/mol*K) = -40.55
G298 (kcal/mol) = 56.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(300); O2_ads(71), SX(300); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 186.4 to 189.8 kJ/mol to match endothermicity of reaction. O2_ads(71)+NH2NO(121)=SX(300) 1.000e-01 0.000 45.359 STICK
925. HX(9) + NH2NO(121) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -11.66
S298 (cal/mol*K) = -30.46
G298 (kcal/mol) = -2.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(107); HX(9), SX(107); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+NH2NO(121)=SX(107) 5.000e-02 0.000 17.462 STICK
926. HX(9) + NH2NO(121) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -24.06
S298 (cal/mol*K) = -45.51
G298 (kcal/mol) = -10.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(301); HX(9), SX(301); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+NH2NO(121)=SX(301) 5.000e-02 0.000 17.462 STICK
927. HX(9) + NH2NO(121) ⇔ SX(302) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.13
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -11.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(302); HX(9), SX(302); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+NH2NO(121)=SX(302) 5.000e-02 0.000 17.462 STICK
928. HX(9) + NH2NO(121) ⇔ SX(303) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(83.0331,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 81.6 to 83.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.51
S298 (cal/mol*K) = -41.90
G298 (kcal/mol) = 32.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(303); HX(9), SX(303); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 81.6 to 83.0 kJ/mol to match endothermicity of reaction. HX(9)+NH2NO(121)=SX(303) 5.000e-02 0.000 19.845 STICK
929. HOX(13) + NH2NO(121) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.17
S298 (cal/mol*K) = -31.42
G298 (kcal/mol) = 17.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(179); HOX(13), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+NH2NO(121)=SX(179) 5.000e-02 0.000 17.462 STICK
930. HOX(13) + NH2NO(121) ⇔ SX(304) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.7791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 78.1 to 80.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.66
S298 (cal/mol*K) = -46.59
G298 (kcal/mol) = 32.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(304); HOX(13), SX(304); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 78.1 to 80.8 kJ/mol to match endothermicity of reaction. HOX(13)+NH2NO(121)=SX(304) 5.000e-02 0.000 19.307 STICK
931. HOX(13) + NH2NO(121) ⇔ SX(305) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = -45.41
G298 (kcal/mol) = 8.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(305); HOX(13), SX(305); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+NH2NO(121)=SX(305) 5.000e-02 0.000 17.462 STICK
932. HOX(13) + NH2NO(121) ⇔ SX(306) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.51
S298 (cal/mol*K) = -47.22
G298 (kcal/mol) = 17.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(306); HOX(13), SX(306); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+NH2NO(121)=SX(306) 5.000e-02 0.000 17.462 STICK
933. HNO3(162) + HNNO(69) ⇔ ONOOJ(59) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -43.83
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -44.51
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HNO3(162), ONOOJ(59); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNO3(162)+HNNO(69)=ONOOJ(59)+NH2NO(121) 1.633401e+05 2.315 0.265
934. HNO3(163) + HNNO(69) ⇔ ONOOJ(59) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -50.56
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -51.27
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNO3(163)+HNNO(69)=ONOOJ(59)+NH2NO(121) 9.099451e+05 1.940 -1.150
935. ONOOJ(59) + NH2NO(121) ⇔ ONOOH(148) + HNNO(69) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.1+5.5+6.3
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.94
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -5.21
! Template reaction: H_Abstraction ! Flux pairs: ONOOJ(59), ONOOH(148); NH2NO(121), HNNO(69); ! From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+NH2NO(121)=ONOOH(148)+HNNO(69) 5.800000e+04 2.690 12.630
936. HNO3(164) + HNNO(69) ⇔ ONOOJ(59) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -29.26
S298 (cal/mol*K) = 29.61
G298 (kcal/mol) = -38.08
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); HNNO(69), NH2NO(121); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNO3(164)+HNNO(69)=ONOOJ(59)+NH2NO(121) 9.200000e+05 1.940 0.870
937. HNNO(69) + HN2O2(168) ⇔ N2O2(70) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -19.69
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HN2O2(168), N2O2(70); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+HN2O2(168)=N2O2(70)+NH2NO(121) 1.633401e+05 2.315 0.265
938. HNNO(69) + HN2O2(169) ⇔ N2O2(70) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -26.44
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNNO(69)+HN2O2(169)=N2O2(70)+NH2NO(121) 9.099451e+05 1.940 -1.150
939. NO2(26) + H3N2O(294) ⇔ HONO(124) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.32
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -44.08
! Template reaction: Disproportionation ! Flux pairs: NO2(26), NH2NO(121); H3N2O(294), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H3N2O(294)=HONO(124)+NH2NO(121) 5.880000e+04 2.690 -1.600
940. NO2(26) + H3N2O(295) ⇔ HONO(124) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.26
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -42.70
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H3N2O(295)=HONO(124)+NH2NO(121) 5.800000e+04 2.690 -1.600
941. HNNO(69) + H2NO2(192) ⇔ HONO(124) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.8+7.1
Arrhenius(A=(0.32668,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.33
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = -47.51
! Template reaction: Disproportionation ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO2(192)=HONO(124)+NH2NO(121) 3.266803e+05 2.315 0.265
942. HNNO(69) + H2NO2(193) ⇔ HONO(124) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -55.06
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -54.28
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+H2NO2(193)=HONO(124)+NH2NO(121) 9.099451e+05 1.940 -1.150
943. NO2(26) + H3N2O(296) ⇔ HONO(124) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(0.174,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -87.90
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -86.58
! Template reaction: Disproportionation ! Flux pairs: NO2(26), NH2NO(121); H3N2O(296), HONO(124); ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO2(26)+H3N2O(296)=HONO(124)+NH2NO(121) 1.740000e+05 2.690 -1.600
944. O(27) + H3N2O(294) ⇔ OH(30) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -68.53
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -69.14
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H3N2O(294), NH2NO(121); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+H3N2O(294)=OH(30)+NH2NO(121) 3.300000e+08 1.500 -0.360
945. O(27) + H3N2O(295) ⇔ OH(30) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -67.46
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -67.76
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+H3N2O(295)=OH(30)+NH2NO(121) 2.645406e+08 1.500 -0.350
946. OH(30) + NH2NO(121) ⇔ HNNO(69) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.1+5.5+6.3
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3s/H2/OneDeN;O_rad] for rate rule [N3s/H2/OneDeN;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.52
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -36.32
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); NH2NO(121), HNNO(69); ! Estimated using template [N3s/H2/OneDeN;O_rad] for rate rule [N3s/H2/OneDeN;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+NH2NO(121)=HNNO(69)+H2O(3) 5.800000e+04 2.690 12.630
947. OH(30) + NH2NO(121) ⇔ S(307) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.3+4.3+5.3
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(91.6996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 87.3 to 91.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.87
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 30.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(307); NH2NO(121), S(307); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 87.3 to 91.7 kJ/mol to match endothermicity of reaction. OH(30)+NH2NO(121)=S(307) 1.169966e+07 2.021 21.917
948. OH(30) + NH2NO(121) ⇔ S(226) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = 6.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(226); NH2NO(121), S(226); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OH(30)+NH2NO(121)=S(226) 9.884968e+35 -8.040 12.500
949. O(27) + H3N2O(296) ⇔ OH(30) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.7+7.9
Arrhenius(A=(793.622,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -112.11
S298 (cal/mol*K) = -1.54
G298 (kcal/mol) = -111.65
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H3N2O(296), NH2NO(121); ! Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation O(27)+H3N2O(296)=OH(30)+NH2NO(121) 7.936217e+08 1.500 -0.350
950. OH(30) + NH2NO(121) ⇔ S(308) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.4+4.8+5.0
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(29.2993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;OJ_pri] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 24.0 to 29.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.73
S298 (cal/mol*K) = -34.52
G298 (kcal/mol) = 16.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(308); NH2NO(121), S(308); ! Estimated using an average for rate rule [R_R;OJ_pri] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 24.0 to 29.3 kJ/mol to match endothermicity of reaction. OH(30)+NH2NO(121)=S(308) 1.121894e+13 -0.377 7.003
951. HO2X(95) + NH2NO(121) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.70
S298 (cal/mol*K) = -34.41
G298 (kcal/mol) = 22.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(249); HO2X(95), SX(249); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+NH2NO(121)=SX(249) 5.000e-02 0.000 17.462 STICK
952. HO2X(95) + NH2NO(121) ⇔ SX(309) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(89.6273,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 84.2 to 89.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.12
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = 34.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(309); HO2X(95), SX(309); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 84.2 to 89.6 kJ/mol to match endothermicity of reaction. HO2X(95)+NH2NO(121)=SX(309) 5.000e-02 0.000 21.421 STICK
953. HO2X(95) + NH2NO(121) ⇔ SX(310) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.77
S298 (cal/mol*K) = -48.40
G298 (kcal/mol) = 13.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(310); HO2X(95), SX(310); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+NH2NO(121)=SX(310) 5.000e-02 0.000 17.462 STICK
954. HO2X(95) + NH2NO(121) ⇔ SX(311) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = -50.60
G298 (kcal/mol) = 26.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: NH2NO(121), SX(311); HO2X(95), SX(311); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+NH2NO(121)=SX(311) 5.000e-02 0.000 17.462 STICK
955. HNO2(221) + HNNO(69) ⇔ NO2(26) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;XH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.49
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -48.63
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HNO2(221), NO2(26); ! Estimated using template [N3s_rad;XH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(221)+HNNO(69)=NO2(26)+NH2NO(121) 1.800000e+06 1.940 -1.150 DUPLICATE
956. HNO2(191) + HNNO(69) ⇔ NO2(26) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.41
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = -11.65
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); HNNO(69), NH2NO(121); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO2(191)+HNNO(69)=NO2(26)+NH2NO(121) 9.200000e+05 1.940 0.870
957. HNO2(190) + HNNO(69) ⇔ NO2(26) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -78.46
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(190)+HNNO(69)=NO2(26)+NH2NO(121) 9.099451e+05 1.940 -1.150
958. HONO(124) + HNNO(69) ⇔ NO2(26) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.64
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -3.41
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); HNNO(69), NH2NO(121); ! Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HONO(124)+HNNO(69)=NO2(26)+NH2NO(121) 9.200000e+05 1.940 1.920
959. HNO2(221) + HNNO(69) ⇔ NO2(26) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -50.49
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -48.63
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HNO2(221), NO2(26); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNO2(221)+HNNO(69)=NO2(26)+NH2NO(121) 1.633401e+05 2.315 0.265 DUPLICATE
960. HNNO(69) + HN2O3(194) ⇔ ONONO(153) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -37.99
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HN2O3(194), ONONO(153); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+HN2O3(194)=ONONO(153)+NH2NO(121) 1.633401e+05 2.315 0.265
961. HNNO(69) + HN2O3(231) ⇔ ONONO(153) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -45.85
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -44.76
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+HN2O3(231)=ONONO(153)+NH2NO(121) 9.099451e+05 1.940 -1.150
962. HNNO(69) + HN2O3(195) ⇔ NO2NO(222) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -36.87
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -36.77
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); HN2O3(195), NO2NO(222); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+HN2O3(195)=NO2NO(222)+NH2NO(121) 1.633401e+05 2.315 0.265
963. HNNO(69) + HN2O3(239) ⇔ NO2NO(222) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -34.29
! Template reaction: Disproportionation ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+HN2O3(239)=NO2NO(222)+NH2NO(121) 1.633401e+05 2.315 0.265
964. HNNO(69) + HN2O3(240) ⇔ NO2NO(222) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.4+6.7
Arrhenius(A=(0.385526,'m^3/(mol*s)'), n=2.1275, Ea=(-1.85142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -81.03
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -81.14
! Template reaction: Disproportionation ! Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+HN2O3(240)=NO2NO(222)+NH2NO(121) 3.855263e+05 2.127 -0.443
965. HNNO(69) + HN2O3(241) ⇔ NO2NO(222) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -38.77
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -37.96
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNNO(69)+HN2O3(241)=NO2NO(222)+NH2NO(121) 9.099451e+05 1.940 -1.150
966. ONOOJ(59) + H3N2O(294) ⇔ ONOOH(148) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.90
S298 (cal/mol*K) = -4.06
G298 (kcal/mol) = -52.69
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), NH2NO(121); H3N2O(294), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+H3N2O(294)=ONOOH(148)+NH2NO(121) 2.940000e+04 2.690 -1.600
967. ONOOJ(59) + H3N2O(295) ⇔ ONOOH(148) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -52.84
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -51.31
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+H3N2O(295)=ONOOH(148)+NH2NO(121) 2.900000e+04 2.690 -1.600
968. HNNO(69) + H2NO3(202) ⇔ ONOOH(148) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -43.82
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -44.36
! Template reaction: Disproportionation ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+H2NO3(202)=ONOOH(148)+NH2NO(121) 1.633401e+05 2.315 0.265
969. HNNO(69) + H2NO3(246) ⇔ ONOOH(148) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -50.55
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -51.13
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+H2NO3(246)=ONOOH(148)+NH2NO(121) 9.099451e+05 1.940 -1.150
970. ONOOJ(59) + H3N2O(296) ⇔ ONOOH(148) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.48
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -95.20
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), NH2NO(121); H3N2O(296), ONOOH(148); ! Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation ONOOJ(59)+H3N2O(296)=ONOOH(148)+NH2NO(121) 8.700000e+04 2.690 -1.600
971. NO3J(252) + H3N2O(294) ⇔ NO2OH(227) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.92
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -68.27
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NH2NO(121); H3N2O(294), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H3N2O(294)=NO2OH(227)+NH2NO(121) 8.820000e+04 2.690 -1.600
972. NO3J(252) + H3N2O(295) ⇔ NO2OH(227) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -66.89
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H3N2O(295)=NO2OH(227)+NH2NO(121) 8.700000e+04 2.690 -1.600
973. HNNO(69) + H2NO3(203) ⇔ NO2OH(227) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.8+7.1
Arrhenius(A=(0.32668,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.78
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -47.98
! Template reaction: Disproportionation ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO3(203)=NO2OH(227)+NH2NO(121) 3.266803e+05 2.315 0.265
974. HNNO(69) + H2NO3(257) ⇔ NO2OH(227) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.4+6.7
Arrhenius(A=(0.385526,'m^3/(mol*s)'), n=2.1275, Ea=(-1.85142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -84.03
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -83.30
! Template reaction: Disproportionation ! Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+H2NO3(257)=NO2OH(227)+NH2NO(121) 3.855263e+05 2.127 -0.443
975. NO3J(252) + H3N2O(296) ⇔ NO2OH(227) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+8.2+8.5
Arrhenius(A=(0.261,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 9.0 family: Disproportionation""")
H298 (kcal/mol) = -112.50
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -110.77
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NH2NO(121); H3N2O(296), NO2OH(227); ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 9.0 ! family: Disproportionation NO3J(252)+H3N2O(296)=NO2OH(227)+NH2NO(121) 2.610000e+05 2.690 -1.600
976. NH(36) + H3N2O(294) ⇔ NH2(34) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -59.11
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -59.07
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H3N2O(294), NH2NO(121); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+H3N2O(294)=NH2(34)+NH2NO(121) 3.300000e+08 1.500 -0.360
977. NH(36) + H3N2O(295) ⇔ NH2(34) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -58.05
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -57.69
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+H3N2O(295)=NH2(34)+NH2NO(121) 2.645406e+08 1.500 -0.350
978. NH2(34) + NH2NO(121) ⇔ HNNO(69) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+5.9+6.4
Arrhenius(A=(0.495786,'m^3/(mol*s)'), n=2.1625, Ea=(17.6984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_pri_H;NH2_rad] + [N3s/H2/OneDeN;N3_rad] for rate rule [N3s/H2/OneDeN;NH2_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.22
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -24.52
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); NH2NO(121), HNNO(69); ! Estimated using average of templates [N3s_pri_H;NH2_rad] + [N3s/H2/OneDeN;N3_rad] for rate rule [N3s/H2/OneDeN;NH2_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH2(34)+NH2NO(121)=HNNO(69)+NH3(6) 4.957861e+05 2.162 4.230
979. NH(36) + H3N2O(296) ⇔ NH2(34) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.7+7.9
Arrhenius(A=(793.622,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -102.69
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -101.57
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H3N2O(296), NH2NO(121); ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NH(36)+H3N2O(296)=NH2(34)+NH2NO(121) 7.936217e+08 1.500 -0.350
980. HNOO(284) + H3N2O(294) ⇔ H2NO2(270) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -64.92
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -63.83
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H3N2O(294), NH2NO(121); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+H3N2O(294)=H2NO2(270)+NH2NO(121) 2.900000e+04 2.690 -1.600
981. HNOO(284) + H3N2O(295) ⇔ H2NO2(270) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -62.45
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+H3N2O(295)=H2NO2(270)+NH2NO(121) 2.900000e+04 2.690 -1.600
982. H2NO2(270) + NH2NO(121) ⇔ HNNO(69) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.1+5.5+6.3
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.77
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -3.79
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); NH2NO(121), HNNO(69); ! From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2NO2(270)+NH2NO(121)=HNNO(69)+H3NO2(211) 5.800000e+04 2.690 12.630
983. HNOO(284) + H3N2O(296) ⇔ H2NO2(270) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(87000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -108.50
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -106.33
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H3N2O(296), NH2NO(121); ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HNOO(284)+H3N2O(296)=H2NO2(270)+NH2NO(121) 8.700000e+04 2.690 -1.600
984. HNNO(69) + H3N2O(294) ⇔ NH2NO(121) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -47.96
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -47.49
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); H3N2O(294), NH2NO(121); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+H3N2O(294)=NH2NO(121)+NH2NO(121) 1.633401e+05 2.315 0.265
985. HNNO(69) + H3N2O(295) ⇔ NH2NO(121) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -46.90
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -46.10
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+H3N2O(295)=NH2NO(121)+NH2NO(121) 9.099451e+05 1.940 -1.150
986. HNNO(69) + H3N2O(296) ⇔ NH2NO(121) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.9+7.1
Arrhenius(A=(1.15658,'m^3/(mol*s)'), n=2.1275, Ea=(-1.85142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -91.54
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = -89.99
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NH2NO(121); H3N2O(296), NH2NO(121); ! Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HNNO(69)+H3N2O(296)=NH2NO(121)+NH2NO(121) 1.156579e+06 2.127 -0.443
987. H2N2O(289) ⇔ HNNOH(290) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -49.03
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -48.25
! Template reaction: Intra_Disproportionation ! Flux pairs: H2N2O(289), HNNOH(290); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation H2N2O(289)=HNNOH(290) 1.949000e+11 0.486 5.464
989. H(29) + HNNO(69) ⇔ HNNOH(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.61215e+06,'m^3/(mol*s)'), n=0.325758, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O""")
H298 (kcal/mol) = -81.71
S298 (cal/mol*K) = -24.13
G298 (kcal/mol) = -74.52
! Template reaction: R_Recombination ! Flux pairs: HNNO(69), HNNOH(290); H(29), HNNOH(290); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O H(29)+HNNO(69)=HNNOH(290) 2.612150e+12 0.326 0.000
990. H(29) + NNOH(67) ⇔ HNNOH(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.24474e+12,'m^3/(mol*s)'), n=-1.49865, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.381367412635, var=9.46235787476, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -90.85
S298 (cal/mol*K) = -27.58
G298 (kcal/mol) = -82.63
! Template reaction: R_Recombination ! Flux pairs: H(29), HNNOH(290); NNOH(67), HNNOH(290); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO H(29)+NNOH(67)=HNNOH(290) 8.244740e+18 -1.499 0.000
992. X(1) + X(1) + HNNOH(290) ⇔ SX(312) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -23.38
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -10.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(312); X(1), SX(312); HNNOH(290), SX(312); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HNNOH(290)=SX(312) 7.300e-02 0.201 0.000 STICK
993. X(1) + X(1) + HNNOH(290) ⇔ HOX(13) + HN2X(84) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.66
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = -22.06
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HNNOH(290), HOX(13); HNNOH(290), HN2X(84); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HNNOH(290)=HOX(13)+HN2X(84) 3.046e-02 0.077 4.500 STICK
994. X(1) + X(1) + HNNOH(290) ⇔ HX(9) + HN2OX(313) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.69
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -0.92
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HNNOH(290), HN2OX(313); HNNOH(290), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HNNOH(290)=HX(9)+HN2OX(313) 3.046e-02 0.077 4.500 STICK
995. X(1) + X(1) + HNNOH(290) ⇔ HX(9) + NNOHX(90) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.02
S298 (cal/mol*K) = -46.69
G298 (kcal/mol) = -2.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HNNOH(290), NNOHX(90); HNNOH(290), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HNNOH(290)=HX(9)+NNOHX(90) 3.046e-02 0.077 4.500 STICK
996. X(1) + X(1) + HNNOH(290) ⇔ NH_X(37) + HNOX(123) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [NN;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = -48.33
G298 (kcal/mol) = -26.99
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HNNOH(290), HNOX(123); HNNOH(290), NH_X(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [NN;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HNNOH(290)=NH_X(37)+HNOX(123) 1.000e-02 0.000 10.000 STICK
997. X(1) + HNNOH(290) ⇔ HNNOH(314) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.334, n=0.258, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 15 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), HNNOH(314); HNNOH(290), HNNOH(314); ! From training reaction 15 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HNNOH(290)=HNNOH(314) 3.340e-01 0.258 0.000 STICK
998. HO2(57) + HNNO(69) ⇔ O2(2) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.8+4.4+4.8
Arrhenius(A=(0.0916157,'m^3/(mol*s)'), n=1.8775, Ea=(14.3179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.46
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -31.76
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); HNNO(69), HNNOH(290); ! Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+HNNO(69)=O2(2)+HNNOH(290) 9.161569e+04 1.877 3.422
999. HO2(57) + NNOH(67) ⇔ O2(2) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.0+5.3
Arrhenius(A=(512.763,'m^3/(mol*s)'), n=0.911875, Ea=(16.4372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;N3d_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;N3d_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -39.87
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); NNOH(67), HNNOH(290); ! Estimated using average of templates [X_H;N3d_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;N3d_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+NNOH(67)=O2(2)+HNNOH(290) 5.127629e+08 0.912 3.929
1000. O2(2) + HNNOH(290) ⇔ S(315) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1-6.1-3.3-2.2
Arrhenius(A=(1.982e+29,'m^3/(mol*s)'), n=-7.67, Ea=(236.73,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_N3d;YJ] for rate rule [N3d-NonDe_N3d;O2b] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 233.7 to 236.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.85
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = 65.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), S(315); HNNOH(290), S(315); ! Estimated using template [N3d_N3d;YJ] for rate rule [N3d-NonDe_N3d;O2b] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 233.7 to 236.7 kJ/mol to match endothermicity of reaction. O2(2)+HNNOH(290)=S(315) 1.982000e+35 -7.670 56.580
1001. O2(2) + HNNOH(290) ⇔ S(316) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-5.6-3.0-2.0
Arrhenius(A=(1.982e+29,'m^3/(mol*s)'), n=-7.67, Ea=(228.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;O2b] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 224.8 to 228.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.72
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = 63.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), S(316); HNNOH(290), S(316); ! Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;O2b] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 224.8 to 228.4 kJ/mol to match endothermicity of reaction. O2(2)+HNNOH(290)=S(316) 1.982000e+35 -7.670 54.595
1002. OH(30) + H3N2O(317) ⇔ H2O(3) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -89.85
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H3N2O(317), HNNOH(290); ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+H3N2O(317)=H2O(3)+HNNOH(290) 1.904881e+06 2.000 -1.190
1003. OH(30) + H3N2O(294) ⇔ H2O(3) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 93 used for O_pri_rad;N3s/H2_s_Nrad Exact match found for rate rule [O_pri_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.95
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -83.72
! Template reaction: Disproportionation ! From training reaction 93 used for O_pri_rad;N3s/H2_s_Nrad ! Exact match found for rate rule [O_pri_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(30)+H3N2O(294)=H2O(3)+HNNOH(290) 2.400000e+06 2.000 -1.190
1004. NNHJ(63) + HNNO(69) ⇔ N2(4) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3d/H_d_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -89.22
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -87.88
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); NNHJ(63), N2(4); ! Estimated using an average for rate rule [O_sec_rad;N3d/H_d_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NNHJ(63)+HNNO(69)=N2(4)+HNNOH(290) 1.400000e+04 2.690 -1.600
1005. NNHJ(63) + NNOH(67) ⇔ N2(4) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3d_rad;N3d/H_d_Nrad] for rate rule [N3d_rad/N;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.36
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -95.99
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;N3d/H_d_Nrad] for rate rule [N3d_rad/N;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NNHJ(63)+NNOH(67)=N2(4)+HNNOH(290) 1.200000e+06 2.000 -1.190
1006. NOHJJ(64) + HNNO(69) ⇔ NO(5) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.03
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -59.19
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation NOHJJ(64)+HNNO(69)=NO(5)+HNNOH(290) 2.900000e+04 2.690 -1.600
1007. NOHJJ(64) + NNOH(67) ⇔ NO(5) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad/N;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.17
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -67.30
! Template reaction: Disproportionation ! Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad/N;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NOHJJ(64)+NNOH(67)=NO(5)+HNNOH(290) 1.800000e+06 1.940 -1.150
1008. HNO(65) + HNNO(69) ⇔ NO(5) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] Euclidian distance = 3.1622776601683795 family: H_Abstraction""")
H298 (kcal/mol) = -33.10
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -32.98
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); HNNO(69), HNNOH(290); ! Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] ! Euclidian distance = 3.1622776601683795 ! family: H_Abstraction HNO(65)+HNNO(69)=NO(5)+HNNOH(290) 2.400000e+06 2.000 -1.190
1009. HNO(65) + NNOH(67) ⇔ NO(5) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeO;N3_rad] for rate rule [N3d/H/NonDeO;N3d_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.24
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -41.09
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); NNOH(67), HNNOH(290); ! Estimated using template [N3d/H/NonDeO;N3_rad] for rate rule [N3d/H/NonDeO;N3d_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(65)+NNOH(67)=NO(5)+HNNOH(290) 9.200000e+05 1.940 -1.150
1010. NH2(34) + H3N2O(317) ⇔ HNNOH(290) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -78.65
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -78.05
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H3N2O(317), HNNOH(290); ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+H3N2O(317)=HNNOH(290)+NH3(6) 9.099451e+05 1.940 -1.150
1011. NH2(34) + H3N2O(294) ⇔ HNNOH(290) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 95 used for NH2_rad;N3s/H2_s_Nrad Exact match found for rate rule [NH2_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -71.93
! Template reaction: Disproportionation ! From training reaction 95 used for NH2_rad;N3s/H2_s_Nrad ! Exact match found for rate rule [NH2_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2(34)+H3N2O(294)=HNNOH(290)+NH3(6) 9.200000e+05 1.940 -1.150
1012. HNNO(69) + NNOH(67) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.97
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = -66.33
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); NNOH(67), N2O(7); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+NNOH(67)=N2O(7)+HNNOH(290) 2.940000e+04 2.690 -1.600 DUPLICATE
1013. NNOH(67) + NNOH(67) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.11
S298 (cal/mol*K) = -8.97
G298 (kcal/mol) = -74.44
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+NNOH(67)=N2O(7)+HNNOH(290) 2.800000e+04 2.690 -1.610
1014. HNNO(69) + ONHN(68) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -84.03
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -82.84
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+ONHN(68)=N2O(7)+HNNOH(290) 2.900000e+04 2.690 -1.600
1015. NNOH(67) + ONHN(68) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -93.17
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -90.95
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+ONHN(68)=N2O(7)+HNNOH(290) 1.128682e+05 2.315 -1.380
1016. HNNO(69) + HNNO(69) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.83
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -58.21
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+HNNO(69)=N2O(7)+HNNOH(290) 5.800000e+04 2.690 -1.600
1017. HNNO(69) + NNOH(67) ⇔ N2O(7) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;NH_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -67.97
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = -66.33
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;NH_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+NNOH(67)=N2O(7)+HNNOH(290) 1.400000e+04 2.690 -1.610 DUPLICATE
1018. O2_ads(71) + HNNOH(290) ⇔ SX(318) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(138.546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.0 to 138.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.50
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = 44.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(318); O2_ads(71), SX(318); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.0 to 138.5 kJ/mol to match endothermicity of reaction. O2_ads(71)+HNNOH(290)=SX(318) 1.000e-01 0.000 33.113 STICK
1019. O2_ads(71) + HNNOH(290) ⇔ SX(319) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(146.851,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 144.9 to 146.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = 46.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(319); O2_ads(71), SX(319); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 144.9 to 146.9 kJ/mol to match endothermicity of reaction. O2_ads(71)+HNNOH(290)=SX(319) 1.000e-01 0.000 35.098 STICK
1020. HX(9) + HNNOH(290) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -47.01
G298 (kcal/mol) = -10.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(301); HX(9), SX(301); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HNNOH(290)=SX(301) 5.000e-02 0.000 17.462 STICK
1021. HX(9) + HNNOH(290) ⇔ SX(320) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = -47.42
G298 (kcal/mol) = -4.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(320); HX(9), SX(320); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HNNOH(290)=SX(320) 5.000e-02 0.000 17.462 STICK
1022. HOX(13) + HNNOH(290) ⇔ SX(321) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.37
S298 (cal/mol*K) = -47.81
G298 (kcal/mol) = 8.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(321); HOX(13), SX(321); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+HNNOH(290)=SX(321) 5.000e-02 0.000 17.462 STICK
1023. HOX(13) + HNNOH(290) ⇔ SX(322) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.24
S298 (cal/mol*K) = -49.11
G298 (kcal/mol) = 11.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(322); HOX(13), SX(322); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+HNNOH(290)=SX(322) 5.000e-02 0.000 17.462 STICK
1024. HNO3(162) + HNNO(69) ⇔ ONOOJ(59) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -44.43
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HNO3(162), ONOOJ(59); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO3(162)+HNNO(69)=ONOOJ(59)+HNNOH(290) 2.940000e+04 2.690 -1.600
1025. HNO3(162) + NNOH(67) ⇔ ONOOJ(59) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -52.54
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNO3(162)+NNOH(67)=ONOOJ(59)+HNNOH(290) 1.400000e+04 2.690 -1.610
1026. HNO3(163) + HNNO(69) ⇔ ONOOJ(59) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -50.03
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -51.19
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO3(163)+HNNO(69)=ONOOJ(59)+HNNOH(290) 2.900000e+04 2.690 -1.600
1027. HNO3(163) + NNOH(67) ⇔ ONOOJ(59) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -59.17
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -59.30
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNO3(163)+NNOH(67)=ONOOJ(59)+HNNOH(290) 9.099451e+05 1.940 -1.150
1028. ONOOJ(59) + HNNOH(290) ⇔ ONOOH(148) + HNNO(69) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(23.9973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = -3.95
G298 (kcal/mol) = -5.29
! Template reaction: H_Abstraction ! Flux pairs: ONOOJ(59), ONOOH(148); HNNOH(290), HNNO(69); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction ONOOJ(59)+HNNOH(290)=ONOOH(148)+HNNO(69) 4.486829e+03 2.720 5.736
1029. ONOOH(148) + NNOH(67) ⇔ ONOOJ(59) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.2+5.8+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(10.4042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;N3_rad] for rate rule [O/H/NonDeO;N3d_rad] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -2.67
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -2.82
! Template reaction: H_Abstraction ! Flux pairs: ONOOH(148), ONOOJ(59); NNOH(67), HNNOH(290); ! Estimated using template [O_sec;N3_rad] for rate rule [O/H/NonDeO;N3d_rad] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction ONOOH(148)+NNOH(67)=ONOOJ(59)+HNNOH(290) 9.200000e+05 1.940 2.487
1030. HNO3(164) + HNNO(69) ⇔ ONOOJ(59) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.6+3.9+4.7
Arrhenius(A=(1.69573e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] Euclidian distance = 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.73
S298 (cal/mol*K) = 31.11
G298 (kcal/mol) = -38.00
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); HNNO(69), HNNOH(290); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc/H/NonDeOO;O_rad/OneDeN] ! Euclidian distance = 3.0 ! family: H_Abstraction HNO3(164)+HNNO(69)=ONOOJ(59)+HNNOH(290) 1.695730e-01 3.755 8.482
1031. HNO3(164) + NNOH(67) ⇔ ONOOJ(59) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc/H/NonDeOO;N3d_rad] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -37.87
S298 (cal/mol*K) = 27.66
G298 (kcal/mol) = -46.11
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NNOH(67), HNNOH(290); ! Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc/H/NonDeOO;N3d_rad] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNO3(164)+NNOH(67)=ONOOJ(59)+HNNOH(290) 9.200000e+05 1.940 0.870
1032. HNNO(69) + HN2O2(168) ⇔ N2O2(70) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -19.61
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HN2O2(168), N2O2(70); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O2(168)=N2O2(70)+HNNOH(290) 2.940000e+04 2.690 -1.600
1033. NNOH(67) + HN2O2(168) ⇔ N2O2(70) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -27.72
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+HN2O2(168)=N2O2(70)+HNNOH(290) 1.400000e+04 2.690 -1.610
1034. HNNO(69) + HN2O2(169) ⇔ N2O2(70) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -26.28
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -26.35
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O2(169)=N2O2(70)+HNNOH(290) 2.900000e+04 2.690 -1.600
1035. NNOH(67) + HN2O2(169) ⇔ N2O2(70) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.42
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -34.46
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NNOH(67)+HN2O2(169)=N2O2(70)+HNNOH(290) 9.099451e+05 1.940 -1.150
1036. NO2(26) + H3N2O(317) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.80
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -50.12
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNNOH(290); H3N2O(317), HONO(124); ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H3N2O(317)=HONO(124)+HNNOH(290) 5.800000e+04 2.690 -1.600
1037. NO2(26) + H3N2O(294) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.8+8.1
Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -43.79
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -44.00
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation NO2(26)+H3N2O(294)=HONO(124)+HNNOH(290) 1.160000e+05 2.690 -1.600
1038. HNNO(69) + H2NO2(192) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.80
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -47.43
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO2(192)=HONO(124)+HNNOH(290) 5.880000e+04 2.690 -1.600
1039. NNOH(67) + H2NO2(192) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.94
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -55.54
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+H2NO2(192)=HONO(124)+HNNOH(290) 2.800000e+04 2.690 -1.610
1040. HNNO(69) + H2NO2(193) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.53
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -54.19
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+H2NO2(193)=HONO(124)+HNNOH(290) 2.900000e+04 2.690 -1.600
1041. NNOH(67) + H2NO2(193) ⇔ HONO(124) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -62.30
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+H2NO2(193)=HONO(124)+HNNOH(290) 9.099451e+05 1.940 -1.150
1042. O(27) + H3N2O(317) ⇔ OH(30) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -74.00
S298 (cal/mol*K) = 3.98
G298 (kcal/mol) = -75.19
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H3N2O(317), HNNOH(290); ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+H3N2O(317)=OH(30)+HNNOH(290) 2.645406e+08 1.500 -0.350
1043. O(27) + H3N2O(294) ⇔ OH(30) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.4+7.6
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 92 used for O_atom_triplet;N3s/H2_s_Nrad Exact match found for rate rule [O_atom_triplet;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.00
S298 (cal/mol*K) = 3.57
G298 (kcal/mol) = -69.06
! Template reaction: Disproportionation ! From training reaction 92 used for O_atom_triplet;N3s/H2_s_Nrad ! Exact match found for rate rule [O_atom_triplet;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(27)+H3N2O(294)=OH(30)+HNNOH(290) 3.400000e+08 1.500 -0.650
1044. OH(30) + HNNOH(290) ⇔ HNNO(69) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.2+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 658 used for O/H/OneDeN;O_pri_rad Exact match found for rate rule [O/H/OneDeN;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -37.05
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -36.40
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); HNNOH(290), HNNO(69); ! From training reaction 658 used for O/H/OneDeN;O_pri_rad ! Exact match found for rate rule [O/H/OneDeN;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(30)+HNNOH(290)=HNNO(69)+H2O(3) 1.200000e+06 2.000 -0.600
1045. OH(30) + HNNOH(290) ⇔ NNOH(67) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 638 used for N3d/H/NonDeN;O_pri_rad Exact match found for rate rule [N3d/H/NonDeN;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -27.91
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = -28.29
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); HNNOH(290), NNOH(67); ! From training reaction 638 used for N3d/H/NonDeN;O_pri_rad ! Exact match found for rate rule [N3d/H/NonDeN;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(30)+HNNOH(290)=NNOH(67)+H2O(3) 2.400000e+06 2.000 -1.190
1046. OH(30) + HNNOH(290) ⇔ S(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.2+2.8+2.3
Arrhenius(A=(9.91e+28,'m^3/(mol*s)'), n=-7.67, Ea=(52.551,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_N3d;YJ] for rate rule [N3d-NonDe_N3d;OJ_pri] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.02
S298 (cal/mol*K) = -36.41
G298 (kcal/mol) = 9.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(323); HNNOH(290), S(323); ! Estimated using template [N3d_N3d;YJ] for rate rule [N3d-NonDe_N3d;OJ_pri] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OH(30)+HNNOH(290)=S(323) 9.910000e+34 -7.670 12.560
1047. OH(30) + HNNOH(290) ⇔ S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.2+2.8+2.3
Arrhenius(A=(9.91e+28,'m^3/(mol*s)'), n=-7.67, Ea=(52.551,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;OJ_pri] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.15
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = 7.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(324); HNNOH(290), S(324); ! Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;OJ_pri] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OH(30)+HNNOH(290)=S(324) 9.910000e+34 -7.670 12.560
1048. HO2X(95) + HNNOH(290) ⇔ SX(325) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = -50.80
G298 (kcal/mol) = 14.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(325); HO2X(95), SX(325); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+HNNOH(290)=SX(325) 5.000e-02 0.000 17.462 STICK
1049. HO2X(95) + HNNOH(290) ⇔ SX(326) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.29
S298 (cal/mol*K) = -50.72
G298 (kcal/mol) = 16.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNNOH(290), SX(326); HO2X(95), SX(326); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+HNNOH(290)=SX(326) 5.000e-02 0.000 17.462 STICK
1050. HNO2(221) + HNNO(69) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -49.96
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -48.55
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(221)+HNNO(69)=NO2(26)+HNNOH(290) 2.900000e+04 2.690 -1.600 DUPLICATE
1051. HNO2(221) + NNOH(67) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad/N;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.10
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -56.66
! Template reaction: Disproportionation ! Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad/N;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(221)+NNOH(67)=NO2(26)+HNNOH(290) 1.800000e+06 1.940 -1.150 DUPLICATE
1052. HNO2(191) + HNNO(69) ⇔ NO2(26) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.6+3.9+4.7
Arrhenius(A=(1.69573e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = 2.31
G298 (kcal/mol) = -11.57
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); HNNO(69), HNNOH(290); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! family: H_Abstraction HNO2(191)+HNNO(69)=NO2(26)+HNNOH(290) 1.695730e-01 3.755 8.482
1053. HNO2(191) + NNOH(67) ⇔ NO2(26) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.02
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -19.68
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); NNOH(67), HNNOH(290); ! Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO2(191)+NNOH(67)=NO2(26)+HNNOH(290) 9.200000e+05 1.940 0.870
1054. HNO2(190) + HNNO(69) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.72
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(190)+HNNO(69)=NO2(26)+HNNOH(290) 2.900000e+04 2.690 -1.600
1055. HNO2(190) + NNOH(67) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.86
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -86.49
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(190)+NNOH(67)=NO2(26)+HNNOH(290) 9.099451e+05 1.940 -1.150
1056. HONO(124) + HNNO(69) ⇔ NO2(26) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9-0.5+1.6+2.8
Arrhenius(A=(3.495e-08,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -3.32
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); HNNO(69), HNNOH(290); ! Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HONO(124)+HNNO(69)=NO2(26)+HNNOH(290) 3.495000e-02 3.750 19.545
1057. HONO(124) + NNOH(67) ⇔ NO2(26) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeN;N3_rad] for rate rule [O/H/OneDeN;N3d_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -11.43
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); NNOH(67), HNNOH(290); ! Estimated using template [O/H/OneDeN;N3_rad] for rate rule [O/H/OneDeN;N3d_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HONO(124)+NNOH(67)=NO2(26)+HNNOH(290) 9.200000e+05 1.940 1.920
1058. HNO2(221) + HNNO(69) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -49.96
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -48.55
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HNO2(221), NO2(26); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO2(221)+HNNO(69)=NO2(26)+HNNOH(290) 2.940000e+04 2.690 -1.600 DUPLICATE
1059. HNO2(221) + NNOH(67) ⇔ NO2(26) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -59.10
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -56.66
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNO2(221)+NNOH(67)=NO2(26)+HNNOH(290) 1.400000e+04 2.690 -1.610 DUPLICATE
1060. HNNO(69) + HN2O3(194) ⇔ ONONO(153) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -38.60
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -37.91
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HN2O3(194), ONONO(153); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O3(194)=ONONO(153)+HNNOH(290) 2.940000e+04 2.690 -1.600
1061. NNOH(67) + HN2O3(194) ⇔ ONONO(153) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -47.74
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -46.02
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+HN2O3(194)=ONONO(153)+HNNOH(290) 1.400000e+04 2.690 -1.610
1062. HNNO(69) + HN2O3(231) ⇔ ONONO(153) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -45.32
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -44.68
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+HN2O3(231)=ONONO(153)+HNNOH(290) 2.900000e+04 2.690 -1.600
1063. NNOH(67) + HN2O3(231) ⇔ ONONO(153) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -54.46
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -52.79
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+HN2O3(231)=ONONO(153)+HNNOH(290) 9.099451e+05 1.940 -1.150
1064. HNNO(69) + HN2O3(195) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -36.34
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -36.68
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); HN2O3(195), NO2NO(222); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O3(195)=NO2NO(222)+HNNOH(290) 2.940000e+04 2.690 -1.600
1065. NNOH(67) + HN2O3(195) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -45.48
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -44.80
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+HN2O3(195)=NO2NO(222)+HNNOH(290) 1.400000e+04 2.690 -1.610
1066. HNNO(69) + HN2O3(239) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -34.21
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O3(239)=NO2NO(222)+HNNOH(290) 2.940000e+04 2.690 -1.600
1067. NNOH(67) + HN2O3(239) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -43.42
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -42.32
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+HN2O3(239)=NO2NO(222)+HNNOH(290) 1.400000e+04 2.690 -1.610
1068. HNNO(69) + HN2O3(240) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -80.50
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -81.06
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+HN2O3(240)=NO2NO(222)+HNNOH(290) 2.900000e+04 2.690 -1.600
1069. NNOH(67) + HN2O3(240) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -89.64
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = -89.17
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+HN2O3(240)=NO2NO(222)+HNNOH(290) 1.128682e+05 2.315 -1.380
1070. HNNO(69) + HN2O3(241) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -38.24
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -37.88
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HN2O3(241)=NO2NO(222)+HNNOH(290) 2.900000e+04 2.690 -1.600
1071. NNOH(67) + HN2O3(241) ⇔ NO2NO(222) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.38
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -45.99
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NNOH(67)+HN2O3(241)=NO2NO(222)+HNNOH(290) 9.099451e+05 1.940 -1.150
1072. ONOOJ(59) + H3N2O(317) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -59.38
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -58.73
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), HNNOH(290); H3N2O(317), ONOOH(148); ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+H3N2O(317)=ONOOH(148)+HNNOH(290) 2.900000e+04 2.690 -1.600
1073. ONOOJ(59) + H3N2O(294) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 96 used for O_rad/NonDeO;N3s/H2_s_Nrad Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.37
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -52.61
! Template reaction: Disproportionation ! From training reaction 96 used for O_rad/NonDeO;N3s/H2_s_Nrad ! Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ONOOJ(59)+H3N2O(294)=ONOOH(148)+HNNOH(290) 5.800000e+04 2.690 -1.600
1074. HNNO(69) + H2NO3(202) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -43.29
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -44.28
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+H2NO3(202)=ONOOH(148)+HNNOH(290) 2.940000e+04 2.690 -1.600
1075. NNOH(67) + H2NO3(202) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -52.43
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -52.39
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+H2NO3(202)=ONOOH(148)+HNNOH(290) 1.400000e+04 2.690 -1.610
1076. HNNO(69) + H2NO3(246) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -50.02
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -51.04
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+H2NO3(246)=ONOOH(148)+HNNOH(290) 2.900000e+04 2.690 -1.600
1077. NNOH(67) + H2NO3(246) ⇔ ONOOH(148) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -59.16
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -59.15
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+H2NO3(246)=ONOOH(148)+HNNOH(290) 9.099451e+05 1.940 -1.150
1078. NO3J(252) + H3N2O(317) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -74.31
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), HNNOH(290); H3N2O(317), NO2OH(227); ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H3N2O(317)=NO2OH(227)+HNNOH(290) 8.700000e+04 2.690 -1.600
1079. NO3J(252) + H3N2O(294) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(174000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -68.39
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = -68.18
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+H3N2O(294)=NO2OH(227)+HNNOH(290) 1.740000e+05 2.690 -1.600
1080. HNNO(69) + H2NO3(203) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.25
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -47.90
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO3(203)=NO2OH(227)+HNNOH(290) 5.880000e+04 2.690 -1.600
1081. NNOH(67) + H2NO3(203) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.39
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -56.01
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+H2NO3(203)=NO2OH(227)+HNNOH(290) 2.800000e+04 2.690 -1.610
1082. HNNO(69) + H2NO3(257) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -83.50
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -83.21
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+H2NO3(257)=NO2OH(227)+HNNOH(290) 2.900000e+04 2.690 -1.600
1083. NNOH(67) + H2NO3(257) ⇔ NO2OH(227) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -92.64
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -91.32
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+H2NO3(257)=NO2OH(227)+HNNOH(290) 1.128682e+05 2.315 -1.380
1084. NH(36) + H3N2O(317) ⇔ NH2(34) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -64.58
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -65.11
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H3N2O(317), HNNOH(290); ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+H3N2O(317)=NH2(34)+HNNOH(290) 2.645406e+08 1.500 -0.350
1085. NH(36) + H3N2O(294) ⇔ NH2(34) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.4+7.6
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;N3s/H2_s_Nrad] for rate rule [NH_triplet;N3s/H2_s_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.58
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -58.98
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3s/H2_s_Nrad] for rate rule [NH_triplet;N3s/H2_s_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+H3N2O(294)=NH2(34)+HNNOH(290) 3.400000e+08 1.500 -0.650
1086. NH2(34) + HNNOH(290) ⇔ HNNO(69) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 660 used for O/H/OneDeN;NH2_rad Exact match found for rate rule [O/H/OneDeN;NH2_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -25.75
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -24.61
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); HNNOH(290), HNNO(69); ! From training reaction 660 used for O/H/OneDeN;NH2_rad ! Exact match found for rate rule [O/H/OneDeN;NH2_rad] ! Euclidian distance = 0 ! family: H_Abstraction NH2(34)+HNNOH(290)=HNNO(69)+NH3(6) 9.200000e+05 1.940 1.920
1087. NH2(34) + HNNOH(290) ⇔ NNOH(67) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 639 used for N3d/H/NonDeN;NH2_rad Exact match found for rate rule [N3d/H/NonDeN;NH2_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -16.50
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); HNNOH(290), NNOH(67); ! From training reaction 639 used for N3d/H/NonDeN;NH2_rad ! Exact match found for rate rule [N3d/H/NonDeN;NH2_rad] ! Euclidian distance = 0 ! family: H_Abstraction NH2(34)+HNNOH(290)=NNOH(67)+NH3(6) 1.800000e+06 1.940 -1.150
1088. HNOO(284) + H3N2O(317) ⇔ H2NO2(270) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.40
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -69.87
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H3N2O(317), HNNOH(290); ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+H3N2O(317)=H2NO2(270)+HNNOH(290) 2.900000e+04 2.690 -1.600
1089. HNOO(284) + H3N2O(294) ⇔ H2NO2(270) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -63.75
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+H3N2O(294)=H2NO2(270)+HNNOH(290) 9.200000e+05 1.940 -1.150
1090. H2NO2(270) + HNNOH(290) ⇔ HNNO(69) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(23.9973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -3.88
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); HNNOH(290), HNNO(69); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction H2NO2(270)+HNNOH(290)=HNNO(69)+H3NO2(211) 4.486829e+03 2.720 5.736
1091. NNOH(67) + H3NO2(211) ⇔ H2NO2(270) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.2+5.8+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(10.4042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;N3_rad] for rate rule [O/H/NonDeO;N3d_rad] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -4.23
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); NNOH(67), HNNOH(290); ! Estimated using template [O_sec;N3_rad] for rate rule [O/H/NonDeO;N3d_rad] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction NNOH(67)+H3NO2(211)=H2NO2(270)+HNNOH(290) 9.200000e+05 1.940 2.487
1092. HNNO(69) + H3N2O(317) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -53.43
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -53.53
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); H3N2O(317), NH2NO(121); ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+H3N2O(317)=HNNOH(290)+NH2NO(121) 9.099451e+05 1.940 -1.150
1093. HNNO(69) + H3N2O(294) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -47.40
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H3N2O(294)=HNNOH(290)+NH2NO(121) 9.200000e+05 1.940 -1.150 DUPLICATE
1094. HNNO(69) + H3N2O(294) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -47.40
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+H3N2O(294)=HNNOH(290)+NH2NO(121) 2.940000e+04 2.690 -1.600 DUPLICATE
1095. NNOH(67) + H3N2O(294) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -56.57
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -55.51
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+H3N2O(294)=HNNOH(290)+NH2NO(121) 1.400000e+04 2.690 -1.610
1096. HNNO(69) + H3N2O(295) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -46.37
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -46.02
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+H3N2O(295)=HNNOH(290)+NH2NO(121) 2.900000e+04 2.690 -1.600
1097. NNOH(67) + H3N2O(295) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -55.51
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -54.13
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+H3N2O(295)=HNNOH(290)+NH2NO(121) 9.099451e+05 1.940 -1.150
1098. HNNO(69) + H3N2O(296) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -89.91
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HNNO(69)+H3N2O(296)=HNNOH(290)+NH2NO(121) 8.700000e+04 2.690 -1.600
1099. NNOH(67) + H3N2O(296) ⇔ HNNOH(290) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.3
Arrhenius(A=(0.338605,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -100.15
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = -98.02
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NNOH(67)+H3N2O(296)=HNNOH(290)+NH2NO(121) 3.386046e+05 2.315 -1.380
1100. HNNO(69) + H3N2O(317) ⇔ HNNOH(290) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -52.90
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -53.44
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNNOH(290); H3N2O(317), HNNOH(290); ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+H3N2O(317)=HNNOH(290)+HNNOH(290) 2.900000e+04 2.690 -1.600
1101. HNNO(69) + H3N2O(294) ⇔ HNNOH(290) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.90
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = -47.32
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H3N2O(294)=HNNOH(290)+HNNOH(290) 5.800000e+04 2.690 -1.600
1102. NNOH(67) + H3N2O(317) ⇔ HNNOH(290) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -62.05
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = -61.55
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+H3N2O(317)=HNNOH(290)+HNNOH(290) 9.099451e+05 1.940 -1.150
1103. NNOH(67) + H3N2O(294) ⇔ HNNOH(290) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad/N;N3s/H2_s_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.04
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -55.43
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad/N;N3s/H2_s_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+H3N2O(294)=HNNOH(290)+HNNOH(290) 9.200000e+05 1.940 -1.150
1105. N2(T)(327) + H(29) ⇔ NNHJ(63) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.27099e+08,'m^3/(mol*s)'), n=0.0334649, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.265312187046, var=2.03347824868, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -164.72
S298 (cal/mol*K) = -22.12
G298 (kcal/mol) = -158.13
! Template reaction: R_Recombination ! Flux pairs: H(29), NNHJ(63); N2(T)(327), NNHJ(63); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R ! Multiplied by reaction path degeneracy 2.0 N2(T)(327)+H(29)=NNHJ(63) 1.270994e+14 0.033 0.000
1106. X(1) + NNHJ(63) ⇔ HN2X(84) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -37.67
S298 (cal/mol*K) = -43.41
G298 (kcal/mol) = -24.74
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), HN2X(84); NNHJ(63), HN2X(84); ! From training reaction 21 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+NNHJ(63)=HN2X(84) 1.000e+00 0.000 0.000 STICK
1108. O2(2) + NNHJ(63) ⇔ HN2O2(328) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.0+4.1
Arrhenius(A=(2.2292e+21,'m^3/(mol*s)'), n=-4.68812, Ea=(69.2372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Multiplied by reaction path degeneracy 2.0 Ea raised from 64.7 to 69.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.47
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = 25.94
! Template reaction: R_Recombination ! Flux pairs: NNHJ(63), HN2O2(328); O2(2), HN2O2(328); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 64.7 to 69.2 kJ/mol to match endothermicity of reaction. O2(2)+NNHJ(63)=HN2O2(328) 2.229200e+27 -4.688 16.548
1109. N2(T)(327) + HO2(57) ⇔ O2(2) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -115.47
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -115.36
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); N2(T)(327), NNHJ(63); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction N2(T)(327)+HO2(57)=O2(2)+NNHJ(63) 4.949747e+10 0.000 -1.637
1110. O2(2) + NNHJ(63) ⇔ HN2O2(329) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+7.3+6.4+5.9
Arrhenius(A=(2.2292e+21,'m^3/(mol*s)'), n=-4.68812, Ea=(0.419734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -5.49
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = 8.00
! Template reaction: R_Recombination ! Flux pairs: NNHJ(63), HN2O2(329); O2(2), HN2O2(329); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R ! Multiplied by reaction path degeneracy 2.0 O2(2)+NNHJ(63)=HN2O2(329) 2.229200e+27 -4.688 0.100
1111. OH(30) + H2N2(330) ⇔ NNHJ(63) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 87 HO + H2N2 <=> H2O + HN2 in Disproportionation/training This reaction matched rate rule [O_pri_rad;N3s/H2_s_Nbirad] family: Disproportionation""")
H298 (kcal/mol) = -95.72
S298 (cal/mol*K) = -1.56
G298 (kcal/mol) = -95.26
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2N2(330), NNHJ(63); ! Matched reaction 87 HO + H2N2 <=> H2O + HN2 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;N3s/H2_s_Nbirad] ! family: Disproportionation OH(30)+H2N2(330)=NNHJ(63)+H2O(3) 4.800000e+06 2.000 -1.190
1112. OH(30) + HNNH(104) ⇔ NNHJ(63) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 638 OH + H2N2 <=> H2O_p + HN2 in H_Abstraction/training This reaction matched rate rule [O_pri;N3d_rad] family: H_Abstraction""")
H298 (kcal/mol) = -54.68
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -55.46
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); OH(30), H2O(3); ! Matched reaction 638 OH + H2N2 <=> H2O_p + HN2 in H_Abstraction/training ! This reaction matched rate rule [O_pri;N3d_rad] ! family: H_Abstraction OH(30)+HNNH(104)=NNHJ(63)+H2O(3) 4.800000e+06 2.000 -1.190
1113. OH(30) + H2N2(331) ⇔ NNHJ(63) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -98.61
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = -97.79
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2N2(331), NNHJ(63); ! Estimated using an average for rate rule [O_pri_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+H2N2(331)=NNHJ(63)+H2O(3) 2.400000e+06 2.000 -1.190
1114. OH(30) + H2N2(332) ⇔ NNHJ(63) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.8+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-3.30536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 3075 used for N5dc_H;O_pri_rad Exact match found for rate rule [N5dc_H;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -78.71
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -79.49
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); OH(30), H2O(3); ! From training reaction 3075 used for N5dc_H;O_pri_rad ! Exact match found for rate rule [N5dc_H;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+H2N2(332)=NNHJ(63)+H2O(3) 2.400000e+06 2.000 -0.790
1115. N2(T)(327) + NNHJ(63) ⇔ N2(4) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3d_rad;N3d/H_d_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -172.23
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -171.48
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); NNHJ(63), N2(4); ! Estimated using an average for rate rule [N3d_rad;N3d/H_d_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+NNHJ(63)=N2(4)+NNHJ(63) 2.400000e+06 2.000 -1.190
1117. N2(T)(327) + NOHJJ(64) ⇔ NO(5) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -143.03
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -142.79
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); NOHJJ(64), NO(5); ! Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+NOHJJ(64)=NO(5)+NNHJ(63) 3.600000e+06 1.940 -1.150
1118. N2(T)(327) + HNO(65) ⇔ NO(5) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.7+7.8+8.0
Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -116.58
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+HNO(65)=NO(5)+NNHJ(63) 4.500000e+11 0.720 0.660
1119. NH2(34) + H2N2(330) ⇔ NNHJ(63) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 89 H2N + H2N2 <=> H3N + HN2 in Disproportionation/training This reaction matched rate rule [NH2_rad;N3s/H2_s_Nbirad] family: Disproportionation""")
H298 (kcal/mol) = -84.42
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -83.46
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2N2(330), NNHJ(63); ! Matched reaction 89 H2N + H2N2 <=> H3N + HN2 in Disproportionation/training ! This reaction matched rate rule [NH2_rad;N3s/H2_s_Nbirad] ! family: Disproportionation NH2(34)+H2N2(330)=NNHJ(63)+NH3(6) 3.600000e+06 1.940 -1.150
1120. NH2(34) + HNNH(104) ⇔ NNHJ(63) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 639 NH2_r3 + H2N2 <=> NH3_p23 + HN2 in H_Abstraction/training This reaction matched rate rule [NH3;N3d_rad] family: H_Abstraction""")
H298 (kcal/mol) = -43.38
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = -43.66
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NH2(34), NH3(6); ! Matched reaction 639 NH2_r3 + H2N2 <=> NH3_p23 + HN2 in H_Abstraction/training ! This reaction matched rate rule [NH3;N3d_rad] ! family: H_Abstraction NH2(34)+HNNH(104)=NNHJ(63)+NH3(6) 3.600000e+06 1.940 -1.150
1121. NH2(34) + H2N2(331) ⇔ NNHJ(63) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [NH2_rad;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.31
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -85.99
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2N2(331), NNHJ(63); ! Estimated using an average for rate rule [NH2_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation NH2(34)+H2N2(331)=NNHJ(63)+NH3(6) 1.800000e+06 1.940 -1.150
1122. NH2(34) + H2N2(332) ⇔ NNHJ(63) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 3077 used for N5dc_H;NH2_rad Exact match found for rate rule [N5dc_H;NH2_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -67.70
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NH2(34), NH3(6); ! From training reaction 3077 used for N5dc_H;NH2_rad ! Exact match found for rate rule [N5dc_H;NH2_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH2(34)+H2N2(332)=NNHJ(63)+NH3(6) 1.840000e+06 1.940 0.870
1123. N2(T)(327) + NNOH(67) ⇔ N2O(7) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -150.97
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -149.93
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); NNOH(67), N2O(7); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+NNOH(67)=N2O(7)+NNHJ(63) 3.174902e+05 2.315 -1.380
1124. N2(T)(327) + ONHN(68) ⇔ N2O(7) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -167.04
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -166.44
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+ONHN(68)=N2O(7)+NNHJ(63) 1.819890e+06 1.940 -1.150
1125. N2(T)(327) + HNNO(69) ⇔ N2O(7) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.9+7.1
Arrhenius(A=(0.225736,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad;NH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -141.83
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -141.82
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad;NH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNNO(69)=N2O(7)+NNHJ(63) 2.257364e+05 2.315 -1.380
1126. N2(T)(327) + HNO3(162) ⇔ ONOOJ(59) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -126.31
S298 (cal/mol*K) = 5.77
G298 (kcal/mol) = -128.03
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HNO3(162), ONOOJ(59); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNO3(162)=ONOOJ(59)+NNHJ(63) 3.174902e+05 2.315 -1.380
1127. N2(T)(327) + HNO3(163) ⇔ ONOOJ(59) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -133.04
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = -134.79
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNO3(163)=ONOOJ(59)+NNHJ(63) 1.819890e+06 1.940 -1.150
1128. N2(T)(327) + ONOOH(148) ⇔ ONOOJ(59) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -76.53
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -78.31
! Template reaction: H_Abstraction ! Flux pairs: ONOOH(148), ONOOJ(59); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+ONOOH(148)=ONOOJ(59)+NNHJ(63) 8.700000e+12 0.000 4.750
1129. ONOOJ(59) + NNHJ(63) ⇔ N2(4) + HNO3(164) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.8+7.0
Arrhenius(A=(3.1973,'m^3/(mol*s)'), n=1.93833, Ea=(-4.81857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5_rad;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.49
S298 (cal/mol*K) = -35.61
G298 (kcal/mol) = -49.88
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); ONOOJ(59), HNO3(164); ! Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5_rad;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+NNHJ(63)=N2(4)+HNO3(164) 3.197301e+06 1.938 -1.152
1130. N2(T)(327) + HNO3(164) ⇔ ONOOJ(59) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -111.73
S298 (cal/mol*K) = 33.12
G298 (kcal/mol) = -121.60
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); N2(T)(327), NNHJ(63); ! Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction N2(T)(327)+HNO3(164)=ONOOJ(59)+NNHJ(63) 1.700000e+08 1.500 2.360
1131. N2(T)(327) + HN2O2(168) ⇔ N2O2(70) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.74
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -103.21
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HN2O2(168), N2O2(70); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O2(168)=N2O2(70)+NNHJ(63) 3.174902e+05 2.315 -1.380
1132. N2(T)(327) + HN2O2(169) ⇔ N2O2(70) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -109.28
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -109.96
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O2(169)=N2O2(70)+NNHJ(63) 1.819890e+06 1.940 -1.150
1133. NO2(26) + H2N2(330) ⇔ HONO(124) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.8+8.1
Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -55.53
! Template reaction: Disproportionation ! Flux pairs: NO2(26), NNHJ(63); H2N2(330), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation NO2(26)+H2N2(330)=HONO(124)+NNHJ(63) 1.160000e+05 2.690 -1.600
1134. N2(T)(327) + H2NO2(192) ⇔ HONO(124) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.4+7.6
Arrhenius(A=(0.63498,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -130.81
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -131.03
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+H2NO2(192)=HONO(124)+NNHJ(63) 6.349803e+05 2.315 -1.380
1135. N2(T)(327) + H2NO2(193) ⇔ HONO(124) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -137.54
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -137.80
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2NO2(193)=HONO(124)+NNHJ(63) 1.819890e+06 1.940 -1.150
1136. NO2(26) + HNNH(104) ⇔ HONO(124) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.5+7.7
Arrhenius(A=(9.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -15.73
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NO2(26), HONO(124); ! Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction NO2(26)+HNNH(104)=HONO(124)+NNHJ(63) 9.600000e+06 2.000 -1.190
1137. NO2(26) + H2N2(331) ⇔ HONO(124) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.45
S298 (cal/mol*K) = -1.31
G298 (kcal/mol) = -58.07
! Template reaction: Disproportionation ! Flux pairs: NO2(26), NNHJ(63); H2N2(331), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2N2(331)=HONO(124)+NNHJ(63) 5.800000e+04 2.690 -1.600
1138. NO2(26) + H2N2(332) ⇔ HONO(124) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.2+4.5+5.3
Arrhenius(A=(6.78292e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.55
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -39.77
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NO2(26), HONO(124); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction NO2(26)+H2N2(332)=HONO(124)+NNHJ(63) 6.782920e-01 3.755 8.482
1140. O(27) + H2N2(330) ⇔ OH(30) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 86 H2N2 + O <=> HO-2 + HN2 in Disproportionation/training This reaction matched rate rule [O_atom_triplet;N3s/H2_s_Nbirad] family: Disproportionation""")
H298 (kcal/mol) = -79.77
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = -80.60
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2N2(330), NNHJ(63); ! Matched reaction 86 H2N2 + O <=> HO-2 + HN2 in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;N3s/H2_s_Nbirad] ! family: Disproportionation O(27)+H2N2(330)=OH(30)+NNHJ(63) 6.600000e+08 1.500 -0.890
1141. O(27) + HNNH(104) ⇔ OH(30) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+6.8+7.2
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 637 H2N2 + O_rad <=> HO + HN2 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;N3d_rad] family: H_Abstraction""")
H298 (kcal/mol) = -38.72
S298 (cal/mol*K) = 6.96
G298 (kcal/mol) = -40.80
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); O(27), OH(30); ! Matched reaction 637 H2N2 + O_rad <=> HO + HN2 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;N3d_rad] ! family: H_Abstraction O(27)+HNNH(104)=OH(30)+NNHJ(63) 6.600000e+08 1.500 5.083
1142. O(27) + H2N2(331) ⇔ OH(30) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -82.66
S298 (cal/mol*K) = 1.58
G298 (kcal/mol) = -83.13
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2N2(331), NNHJ(63); ! Estimated using an average for rate rule [O_atom_triplet;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+H2N2(331)=OH(30)+NNHJ(63) 3.300000e+08 1.500 -0.890
1143. O(27) + H2N2(332) ⇔ OH(30) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.2
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 3074 used for N5dc_H;O_atom_triplet Exact match found for rate rule [N5dc_H;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -62.75
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -64.83
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); O(27), OH(30); ! From training reaction 3074 used for N5dc_H;O_atom_triplet ! Exact match found for rate rule [N5dc_H;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(27)+H2N2(332)=OH(30)+NNHJ(63) 3.400000e+08 1.500 2.360
1144. N2(T)(327) + H2O(3) ⇔ OH(30) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.4+4.9+5.7
Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [O_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.95
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = -47.20
! Template reaction: H_Abstraction ! Flux pairs: H2O(3), OH(30); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [O_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction N2(T)(327)+H2O(3)=OH(30)+NNHJ(63) 5.260000e+09 1.200 17.830
1145. OH(30) + NNHJ(63) ⇔ H2N2O(333) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(6.74236e+06,'m^3/(mol*s)'), n=0.142499, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0607054911525, var=1.94482475529, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R""")
H298 (kcal/mol) = -79.54
S298 (cal/mol*K) = -50.72
G298 (kcal/mol) = -64.43
! Template reaction: R_Recombination ! Flux pairs: NNHJ(63), H2N2O(333); OH(30), H2N2O(333); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R OH(30)+NNHJ(63)=H2N2O(333) 6.742360e+12 0.142 0.000
1147. N2(T)(327) + HNO2(221) ⇔ NO2(26) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -132.96
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -132.15
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HNO2(221), NO2(26); ! Estimated using template [N3_rad;XH_s_Rbirad] for rate rule [N3d_rad;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNO2(221)=NO2(26)+NNHJ(63) 3.600000e+06 1.940 -1.150 DUPLICATE
1148. N2(T)(327) + HNO2(191) ⇔ NO2(26) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -93.88
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -95.17
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+HNO2(191)=NO2(26)+NNHJ(63) 1.700000e+08 1.500 2.360
1149. N2(T)(327) + HNO2(190) ⇔ NO2(26) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -161.72
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -161.98
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNO2(190)=NO2(26)+NNHJ(63) 1.819890e+06 1.940 -1.150
1150. N2(T)(327) + HONO(124) ⇔ NO2(26) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -86.11
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = -86.93
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+HONO(124)=NO2(26)+NNHJ(63) 1.700000e+08 1.500 24.760
1151. N2(T)(327) + HNO2(221) ⇔ NO2(26) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -132.96
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -132.15
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HNO2(221), NO2(26); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNO2(221)=NO2(26)+NNHJ(63) 3.174902e+05 2.315 -1.380 DUPLICATE
1152. N2(T)(327) + HN2O3(194) ⇔ ONONO(153) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.60
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -121.51
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HN2O3(194), ONONO(153); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(194)=ONONO(153)+NNHJ(63) 3.174902e+05 2.315 -1.380
1153. N2(T)(327) + HN2O3(231) ⇔ ONONO(153) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -128.33
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -128.28
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(231)=ONONO(153)+NNHJ(63) 1.819890e+06 1.940 -1.150
1154. N2(T)(327) + HN2O3(195) ⇔ NO2NO(222) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -119.35
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -120.29
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); HN2O3(195), NO2NO(222); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(195)=NO2NO(222)+NNHJ(63) 3.174902e+05 2.315 -1.380
1155. N2(T)(327) + HN2O3(239) ⇔ NO2NO(222) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.29
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -117.81
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(239)=NO2NO(222)+NNHJ(63) 3.174902e+05 2.315 -1.380
1156. N2(T)(327) + HN2O3(240) ⇔ NO2NO(222) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -163.50
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -164.66
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(240)=NO2NO(222)+NNHJ(63) 1.819890e+06 1.940 -1.150
1157. N2(T)(327) + HN2O3(241) ⇔ NO2NO(222) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.24
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -121.48
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HN2O3(241)=NO2NO(222)+NNHJ(63) 1.819890e+06 1.940 -1.150
1158. ONOOJ(59) + H2N2(330) ⇔ ONOOH(148) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 90 used for O_rad/NonDeO;N3s/H2_s_Nbirad Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Nbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.14
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -64.15
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), NNHJ(63); H2N2(330), ONOOH(148); ! From training reaction 90 used for O_rad/NonDeO;N3s/H2_s_Nbirad ! Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Nbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ONOOJ(59)+H2N2(330)=ONOOH(148)+NNHJ(63) 5.800000e+04 2.690 -1.600
1159. N2(T)(327) + H2NO3(202) ⇔ ONOOH(148) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -126.29
S298 (cal/mol*K) = 5.33
G298 (kcal/mol) = -127.88
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2NO3(202)=ONOOH(148)+NNHJ(63) 3.174902e+05 2.315 -1.380
1160. N2(T)(327) + H2NO3(246) ⇔ ONOOH(148) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -133.02
S298 (cal/mol*K) = 5.46
G298 (kcal/mol) = -134.65
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2NO3(246)=ONOOH(148)+NNHJ(63) 1.819890e+06 1.940 -1.150
1161. ONOOJ(59) + HNNH(104) ⇔ ONOOH(148) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.10
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -24.35
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); ONOOJ(59), ONOOH(148); ! Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+HNNH(104)=ONOOH(148)+NNHJ(63) 4.800000e+06 2.000 -1.190
1162. ONOOJ(59) + H2N2(331) ⇔ ONOOH(148) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -68.03
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -66.68
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), NNHJ(63); H2N2(331), ONOOH(148); ! Estimated using an average for rate rule [O_rad/NonDeO;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+H2N2(331)=ONOOH(148)+NNHJ(63) 2.900000e+04 2.690 -1.600
1163. ONOOJ(59) + H2N2(332) ⇔ ONOOH(148) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.2+5.9+6.3
Arrhenius(A=(0.430714,'m^3/(mol*s)'), n=2.15998, Ea=(17.5106,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -48.13
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -48.38
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); ONOOJ(59), ONOOH(148); ! Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+H2N2(332)=ONOOH(148)+NNHJ(63) 4.307142e+05 2.160 4.185
1164. NO3J(252) + H2N2(330) ⇔ NO2OH(227) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(174000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -80.16
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -79.72
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NNHJ(63); H2N2(330), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+H2N2(330)=NO2OH(227)+NNHJ(63) 1.740000e+05 2.690 -1.600
1165. N2(T)(327) + H2NO3(203) ⇔ NO2OH(227) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.4+7.6
Arrhenius(A=(0.63498,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -131.26
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -131.50
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+H2NO3(203)=NO2OH(227)+NNHJ(63) 6.349803e+05 2.315 -1.380
1166. N2(T)(327) + H2NO3(257) ⇔ NO2OH(227) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -166.51
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -166.82
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2NO3(257)=NO2OH(227)+NNHJ(63) 1.819890e+06 1.940 -1.150
1167. NO3J(252) + HNNH(104) ⇔ NO2OH(227) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(1.44e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -39.92
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NO3J(252), NO2OH(227); ! Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction NO3J(252)+HNNH(104)=NO2OH(227)+NNHJ(63) 1.440000e+07 2.000 -1.190
1168. NO3J(252) + H2N2(331) ⇔ NO2OH(227) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -83.05
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -82.25
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), NNHJ(63); H2N2(331), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2N2(331)=NO2OH(227)+NNHJ(63) 8.700000e+04 2.690 -1.600
1169. NO3J(252) + H2N2(332) ⇔ NO2OH(227) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.7+5.5
Arrhenius(A=(1.01744e-06,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -63.15
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = -63.95
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NO3J(252), NO2OH(227); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction NO3J(252)+H2N2(332)=NO2OH(227)+NNHJ(63) 1.017438e+00 3.755 8.482
1171. NH(36) + H2N2(330) ⇔ NNHJ(63) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;N3s/H2_s_Nbirad] for rate rule [NH_triplet;N3s/H2_s_Nbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.35
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -70.52
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2N2(330), NNHJ(63); ! Estimated using template [Y_1centerbirad;N3s/H2_s_Nbirad] for rate rule [NH_triplet;N3s/H2_s_Nbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+H2N2(330)=NNHJ(63)+NH2(34) 6.600000e+08 1.500 -0.890
1172. NH(36) + HNNH(104) ⇔ NNHJ(63) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 641 NH_r3 + H2N2 <=> NH2_r12 + HN2 in H_Abstraction/training This reaction matched rate rule [NH2_rad_H;N3d_rad] family: H_Abstraction""")
H298 (kcal/mol) = -29.31
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -30.72
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NH(36), NH2(34); ! Matched reaction 641 NH_r3 + H2N2 <=> NH2_r12 + HN2 in H_Abstraction/training ! This reaction matched rate rule [NH2_rad_H;N3d_rad] ! family: H_Abstraction NH(36)+HNNH(104)=NNHJ(63)+NH2(34) 4.800000e+06 2.000 -1.190
1173. NH(36) + H2N2(331) ⇔ NNHJ(63) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rbirad] for rate rule [NH_triplet;NH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -73.24
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2N2(331), NNHJ(63); ! Estimated using template [Y_1centerbirad;NH_s_Rbirad] for rate rule [NH_triplet;NH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+H2N2(331)=NNHJ(63)+NH2(34) 3.300000e+08 1.500 -0.890
1174. NH(36) + H2N2(332) ⇔ NNHJ(63) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.2
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -53.34
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = -54.75
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NH(36), NH2(34); ! Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH(36)+H2N2(332)=NNHJ(63)+NH2(34) 3.400000e+08 1.500 2.360
1175. N2(T)(327) + NH3(6) ⇔ NNHJ(63) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.4+3.4+4.6
Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""From training reaction 3079 used for NH3;Y_1centerbirad Exact match found for rate rule [NH3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = -59.00
! Template reaction: H_Abstraction ! Flux pairs: NH3(6), NH2(34); N2(T)(327), NNHJ(63); ! From training reaction 3079 used for NH3;Y_1centerbirad ! Exact match found for rate rule [NH3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction N2(T)(327)+NH3(6)=NNHJ(63)+NH2(34) 7.140000e+00 3.590 19.383
1176. NNHJ(63) + H2NO2(270) ⇔ N2(4) + H3NO2(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 83 used for O_rad/NonDeO;N3d/H_d_Nrad Exact match found for rate rule [O_rad/NonDeO;N3d/H_d_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.52
S298 (cal/mol*K) = -9.28
G298 (kcal/mol) = -91.76
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); H2NO2(270), H3NO2(211); ! From training reaction 83 used for O_rad/NonDeO;N3d/H_d_Nrad ! Exact match found for rate rule [O_rad/NonDeO;N3d/H_d_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NNHJ(63)+H2NO2(270)=N2(4)+H3NO2(211) 1.400000e+04 2.690 -1.600
1177. HNOO(284) + H2N2(330) ⇔ NNHJ(63) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nbirad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.16
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -75.28
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2N2(330), NNHJ(63); ! Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nbirad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+H2N2(330)=NNHJ(63)+H2NO2(270) 3.600000e+06 1.940 -1.150
1178. HNOO(284) + HNNH(104) ⇔ NNHJ(63) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -35.12
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = -35.48
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); HNOO(284), H2NO2(270); ! Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNOO(284)+HNNH(104)=NNHJ(63)+H2NO2(270) 3.600000e+06 1.940 -1.150
1179. HNOO(284) + H2N2(331) ⇔ NNHJ(63) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.9+7.2
Arrhenius(A=(0.228473,'m^3/(mol*s)'), n=2.315, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rbirad] + [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rbirad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.05
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -77.82
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2N2(331), NNHJ(63); ! Estimated using average of templates [N3s_rad;NH_s_Rbirad] + [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rbirad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+H2N2(331)=NNHJ(63)+H2NO2(270) 2.284732e+05 2.315 -1.375
1180. HNOO(284) + H2N2(332) ⇔ NNHJ(63) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -59.15
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -59.52
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); HNOO(284), H2NO2(270); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNOO(284)+H2N2(332)=NNHJ(63)+H2NO2(270) 1.840000e+06 1.940 0.870
1181. N2(T)(327) + H3NO2(211) ⇔ NNHJ(63) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -77.70
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = -79.73
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+H3NO2(211)=NNHJ(63)+H2NO2(270) 8.700000e+12 0.000 4.750
1182. HNNO(69) + H2N2(330) ⇔ NNHJ(63) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Nbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.20
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -58.94
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NNHJ(63); H2N2(330), NH2NO(121); ! Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Nbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2N2(330)=NNHJ(63)+NH2NO(121) 3.600000e+06 1.940 -1.150
1183. N2(T)(327) + H3N2O(294) ⇔ NNHJ(63) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.44
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -131.01
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H3N2O(294)=NNHJ(63)+NH2NO(121) 3.174902e+05 2.315 -1.380
1184. N2(T)(327) + H3N2O(295) ⇔ NNHJ(63) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -129.37
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -129.62
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H3N2O(295)=NNHJ(63)+NH2NO(121) 1.819890e+06 1.940 -1.150
1185. HNNO(69) + HNNH(104) ⇔ NNHJ(63) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.16
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -19.14
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); HNNO(69), NH2NO(121); ! Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNNO(69)+HNNH(104)=NNHJ(63)+NH2NO(121) 3.600000e+06 1.940 -1.150
1186. HNNO(69) + H2N2(331) ⇔ NNHJ(63) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;NH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.09
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -61.47
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NNHJ(63); H2N2(331), NH2NO(121); ! Estimated using template [N3s_rad;NH_s_Rbirad] for rate rule [N3s_rad/H/OneDe;NH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HNNO(69)+H2N2(331)=NNHJ(63)+NH2NO(121) 1.800000e+06 1.940 -1.150
1187. HNNO(69) + H2N2(332) ⇔ NNHJ(63) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.19
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = -43.17
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); HNNO(69), NH2NO(121); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNNO(69)+H2N2(332)=NNHJ(63)+NH2NO(121) 1.840000e+06 1.940 0.870
1188. N2(T)(327) + H3N2O(296) ⇔ NNHJ(63) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(5.45967,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -174.02
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -173.51
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation N2(T)(327)+H3N2O(296)=NNHJ(63)+NH2NO(121) 5.459670e+06 1.940 -1.150
1189. HNNO(69) + H2N2(330) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.67
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = -58.85
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NNHJ(63); H2N2(330), HNNOH(290); ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2N2(330)=NNHJ(63)+HNNOH(290) 5.800000e+04 2.690 -1.600
1190. NNOH(67) + H2N2(330) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad/N;N3s/H2_s_Nbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.81
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -66.96
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad/N;N3s/H2_s_Nbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+H2N2(330)=NNHJ(63)+HNNOH(290) 3.600000e+06 1.940 -1.150
1191. N2(T)(327) + H3N2O(317) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -135.91
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = -137.05
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H3N2O(317)=NNHJ(63)+HNNOH(290) 1.819890e+06 1.940 -1.150
1192. N2(T)(327) + H3N2O(294) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad;N3s/H2_s_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -129.91
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -130.92
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad;N3s/H2_s_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+H3N2O(294)=NNHJ(63)+HNNOH(290) 1.840000e+06 1.940 -1.150
1193. HNNO(69) + HNNH(104) ⇔ NNHJ(63) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.63
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -19.06
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); HNNO(69), HNNOH(290); ! Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNNO(69)+HNNH(104)=NNHJ(63)+HNNOH(290) 4.800000e+06 2.000 -1.190
1194. NNOH(67) + HNNH(104) ⇔ NNHJ(63) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;N3_rad] for rate rule [N3d/H/NonDeN;N3d_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.77
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -27.17
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NNOH(67), HNNOH(290); ! Estimated using template [N3d/H/NonDeN;N3_rad] for rate rule [N3d/H/NonDeN;N3d_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NNOH(67)+HNNH(104)=NNHJ(63)+HNNOH(290) 3.600000e+06 1.940 -1.150
1195. HNNO(69) + H2N2(331) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.56
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -61.39
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), NNHJ(63); H2N2(331), HNNOH(290); ! Estimated using an average for rate rule [O_sec_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+H2N2(331)=NNHJ(63)+HNNOH(290) 2.900000e+04 2.690 -1.600
1196. NNOH(67) + H2N2(331) ⇔ NNHJ(63) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad/N;NH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.70
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -69.50
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad/N;NH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NNOH(67)+H2N2(331)=NNHJ(63)+HNNOH(290) 1.800000e+06 1.940 -1.150
1197. HNNO(69) + H2N2(332) ⇔ NNHJ(63) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.0
Arrhenius(A=(3.39146e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -41.66
S298 (cal/mol*K) = 4.79
G298 (kcal/mol) = -43.09
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); HNNO(69), HNNOH(290); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNNO(69)+H2N2(332)=NNHJ(63)+HNNOH(290) 3.391460e-01 3.755 8.482
1198. NNOH(67) + H2N2(332) ⇔ NNHJ(63) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -50.80
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -51.20
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NNOH(67), HNNOH(290); ! Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NNOH(67)+H2N2(332)=NNHJ(63)+HNNOH(290) 1.840000e+06 1.940 0.870
1199. NNHJ(63) + NNHJ(63) ⇔ N2(4) + HNNH(104) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3d_rad;N3d/H_d_Nrad] for rate rule [N3d_rad/N;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -71.59
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -68.82
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); NNHJ(63), HNNH(104); ! Estimated using template [N3d_rad;N3d/H_d_Nrad] for rate rule [N3d_rad/N;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NNHJ(63)+NNHJ(63)=N2(4)+HNNH(104) 1.200000e+06 2.000 -1.190
1200. N2(T)(327) + H2N2(330) ⇔ NNHJ(63) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(7.2e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad;N3s/H2_s_Nbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -141.68
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -142.46
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); H2N2(330), NNHJ(63); ! Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+H2N2(330)=NNHJ(63)+NNHJ(63) 7.200000e+06 1.940 -1.150
1201. NNHJ(63) + NNHJ(63) ⇔ N2(4) + H2N2(332) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.8+7.0
Arrhenius(A=(3.1973,'m^3/(mol*s)'), n=1.93833, Ea=(-4.81857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5_rad;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -47.56
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -44.79
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); NNHJ(63), H2N2(332); ! Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5_rad;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NNHJ(63)+NNHJ(63)=N2(4)+H2N2(332) 3.197301e+06 1.938 -1.152
1202. N2(T)(327) + H2N2(331) ⇔ NNHJ(63) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad;NH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -144.57
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -144.99
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), NNHJ(63); H2N2(331), NNHJ(63); ! Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad;NH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2N2(331)=NNHJ(63)+NNHJ(63) 3.600000e+06 1.940 -1.150
1203. N2(T)(327) + HNNH(104) ⇔ NNHJ(63) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.0+7.3
Arrhenius(A=(56.285,'m^3/(mol*s)'), n=1.75, Ea=(8.14417,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -100.63
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -102.66
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction N2(T)(327)+HNNH(104)=NNHJ(63)+NNHJ(63) 5.628499e+07 1.750 1.947
1204. N2(T)(327) + H2N2(332) ⇔ NNHJ(63) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.2
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -124.66
S298 (cal/mol*K) = 6.80
G298 (kcal/mol) = -126.69
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction N2(T)(327)+H2N2(332)=NNHJ(63)+NNHJ(63) 3.400000e+08 1.500 2.360
1206. OH(30) + H2(8) ⇔ H(29) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.5+4.2+5.1
Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K'), comment="""Matched reaction 311 H2 + OH <=> H2O_p + H_p in H_Abstraction/training This reaction matched rate rule [O_pri;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Template reaction: H_Abstraction ! Flux pairs: H2(8), H(29); OH(30), H2O(3); ! Matched reaction 311 H2 + OH <=> H2O_p + H_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;H_rad] ! family: H_Abstraction OH(30)+H2(8)=H(29)+H2O(3) 1.820000e+09 1.210 20.070
1208. H2(8) + NH2(34) ⇔ H(29) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.6+6.1
Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 67 NH2_r3 + H2 <=> NH3_p23 + H_p in H_Abstraction/training This reaction matched rate rule [NH3;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -3.25
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -1.96
! Template reaction: H_Abstraction ! Flux pairs: H2(8), H(29); NH2(34), NH3(6); ! Matched reaction 67 NH2_r3 + H2 <=> NH3_p23 + H_p in H_Abstraction/training ! This reaction matched rate rule [NH3;H_rad] ! family: H_Abstraction H2(8)+NH2(34)=H(29)+NH3(6) 2.030000e+04 2.582 6.538
1209. N2O(7) + H(29) ⇔ NNOH(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Nd;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = -18.61
G298 (kcal/mol) = -8.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), NNOH(67); N2O(7), NNOH(67); ! Estimated using template [Od_R;HJ] for rate rule [Od_Nd;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond N2O(7)+H(29)=NNOH(67) 1.185000e+08 1.630 7.339
1210. N2O(7) + H(29) ⇔ ONHN(68) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.3+5.5+5.6
Arrhenius(A=(1.50179e+10,'m^3/(mol*s)'), n=-1.19265, Ea=(24.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.32
S298 (cal/mol*K) = -20.12
G298 (kcal/mol) = 8.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), ONHN(68); N2O(7), ONHN(68); ! Estimated using an average for rate rule [R_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond N2O(7)+H(29)=ONHN(68) 1.501793e+16 -1.193 5.932
1211. N2O(7) + H(29) ⇔ HNNO(69) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Nd_R;HJ] for rate rule [N1dc_R;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.88
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = -16.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNNO(69); N2O(7), HNNO(69); ! Estimated using template [Nd_R;HJ] for rate rule [N1dc_R;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond N2O(7)+H(29)=HNNO(69) 9.884968e+35 -8.040 12.500
1212. ONOOJ(59) + H(29) ⇔ HNO3(162) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.41
S298 (cal/mol*K) = -27.89
G298 (kcal/mol) = -30.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNO3(162); ONOOJ(59), HNO3(162); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ONOOJ(59)+H(29)=HNO3(162) 1.185000e+08 1.630 7.339
1213. ONOOJ(59) + H(29) ⇔ HNO3(163) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -28.01
G298 (kcal/mol) = -23.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNO3(163); ONOOJ(59), HNO3(163); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ONOOJ(59)+H(29)=HNO3(163) 9.884968e+35 -8.040 12.500
1214. ONOOJ(59) + H(29) ⇔ HNO3(164) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -52.99
S298 (cal/mol*K) = -55.24
G298 (kcal/mol) = -36.53
! Template reaction: R_Recombination ! Flux pairs: H(29), HNO3(164); ONOOJ(59), HNO3(164); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ONOOJ(59)+H(29)=HNO3(164) 9.102870e+19 -2.744 0.000
1215. N2O2(70) + H(29) ⇔ HN2O2(168) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -62.98
S298 (cal/mol*K) = -27.07
G298 (kcal/mol) = -54.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O2(168); N2O2(70), HN2O2(168); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond N2O2(70)+H(29)=HN2O2(168) 2.370000e+08 1.630 7.339
1216. N2O2(70) + H(29) ⇔ HN2O2(169) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+3.4+2.9+2.4
Arrhenius(A=(1.97699e+30,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-OneDe_Od;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -55.44
S298 (cal/mol*K) = -24.39
G298 (kcal/mol) = -48.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O2(169); N2O2(70), HN2O2(169); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-OneDe_Od;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond N2O2(70)+H(29)=HN2O2(169) 1.976994e+36 -8.040 12.500
1217. H(29) + HONO(124) ⇔ NO2(26) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.5+6.3+6.7
Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K'), comment="""Matched reaction 80 HONO_r + H <=> H2_p + NO2_p in H_Abstraction/training This reaction matched rate rule [O/H/OneDeN;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -25.97
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); HONO(124), NO2(26); ! Matched reaction 80 HONO_r + H <=> H2_p + NO2_p in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeN;H_rad] ! family: H_Abstraction H(29)+HONO(124)=NO2(26)+H2(8) 2.010000e+08 1.550 6.614
1218. H(29) + HONO(124) ⇔ H2NO2(192) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.91
S298 (cal/mol*K) = -22.86
G298 (kcal/mol) = -27.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO2(192); HONO(124), H2NO2(192); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+HONO(124)=H2NO2(192) 1.185000e+08 1.630 7.339
1219. H(29) + HONO(124) ⇔ H2NO2(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -27.18
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = -20.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO2(193); HONO(124), H2NO2(193); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+HONO(124)=H2NO2(193) 9.884968e+35 -8.040 12.500
1220. O(27) + H2(8) ⇔ H(29) + OH(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+2.0+4.0+5.0
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training This reaction matched rate rule [OH_rad_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Template reaction: H_Abstraction ! Flux pairs: H2(8), H(29); O(27), OH(30); ! Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;H_rad] ! family: H_Abstraction O(27)+H2(8)=H(29)+OH(30) 3.400000e+08 1.500 22.950
1222. NO2(26) + H(29) ⇔ HNO2(221) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = -19.39
G298 (kcal/mol) = -25.98
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNO2(221); NO2(26), HNO2(221); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond NO2(26)+H(29)=HNO2(221) 2.370000e+08 1.630 7.339
1223. NO2(26) + H(29) ⇔ HNO2(190) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d_Od;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.99
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 3.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNO2(190); NO2(26), HNO2(190); ! Estimated using template [N3d_R;HJ] for rate rule [N3d_Od;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond NO2(26)+H(29)=HNO2(190) 9.884968e+35 -8.040 12.500
1224. ONONO(153) + H(29) ⇔ HN2O3(194) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.12
S298 (cal/mol*K) = -21.83
G298 (kcal/mol) = -36.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(194); ONONO(153), HN2O3(194); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ONONO(153)+H(29)=HN2O3(194) 2.370000e+08 1.630 7.339
1225. ONONO(153) + H(29) ⇔ HN2O3(231) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+3.4+2.9+2.4
Arrhenius(A=(1.97699e+30,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -36.39
S298 (cal/mol*K) = -21.96
G298 (kcal/mol) = -29.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(231); ONONO(153), HN2O3(231); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ONONO(153)+H(29)=HN2O3(231) 1.976994e+36 -8.040 12.500
1226. NO2NO(222) + H(29) ⇔ HN2O3(195) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -45.37
S298 (cal/mol*K) = -25.28
G298 (kcal/mol) = -37.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(195); NO2NO(222), HN2O3(195); ! Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond NO2NO(222)+H(29)=HN2O3(195) 2.370000e+08 1.630 7.339
1227. NO2NO(222) + H(29) ⇔ HN2O3(239) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = -23.87
G298 (kcal/mol) = -40.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(239); NO2NO(222), HN2O3(239); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond NO2NO(222)+H(29)=HN2O3(239) 1.185000e+08 1.630 7.339
1228. NO2NO(222) + H(29) ⇔ HN2O3(240) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.3+5.5+5.6
Arrhenius(A=(1.50179e+10,'m^3/(mol*s)'), n=-1.19265, Ea=(24.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.21
S298 (cal/mol*K) = -26.00
G298 (kcal/mol) = 6.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(240); NO2NO(222), HN2O3(240); ! Estimated using an average for rate rule [R_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond NO2NO(222)+H(29)=HN2O3(240) 1.501793e+16 -1.193 5.932
1229. NO2NO(222) + H(29) ⇔ HN2O3(241) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-OneDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.47
S298 (cal/mol*K) = -22.91
G298 (kcal/mol) = -36.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HN2O3(241); NO2NO(222), HN2O3(241); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-OneDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond NO2NO(222)+H(29)=HN2O3(241) 9.884968e+35 -8.040 12.500
1230. H(29) + ONOOH(148) ⇔ ONOOJ(59) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 203 used for O/H/NonDeO;H_rad Exact match found for rate rule [O/H/NonDeO;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -16.02
S298 (cal/mol*K) = 4.47
G298 (kcal/mol) = -17.36
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); ONOOH(148), ONOOJ(59); ! From training reaction 203 used for O/H/NonDeO;H_rad ! Exact match found for rate rule [O/H/NonDeO;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(29)+ONOOH(148)=ONOOJ(59)+H2(8) 5.400000e+10 0.000 1.860
1231. H(29) + ONOOH(148) ⇔ H2NO3(202) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.42
S298 (cal/mol*K) = -27.45
G298 (kcal/mol) = -30.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO3(202); ONOOH(148), H2NO3(202); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+ONOOH(148)=H2NO3(202) 1.185000e+08 1.630 7.339
1232. H(29) + ONOOH(148) ⇔ H2NO3(246) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -31.70
S298 (cal/mol*K) = -27.57
G298 (kcal/mol) = -23.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO3(246); ONOOH(148), H2NO3(246); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+ONOOH(148)=H2NO3(246) 9.884968e+35 -8.040 12.500
1233. H(29) + NO2OH(227) ⇔ NO3J(252) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.8+5.2+6.0
Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Matched reaction 82 HNO3_r + H <=> H2_p + NO3_p in H_Abstraction/training This reaction matched rate rule [O/H/OneDeN;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -1.78
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); NO2OH(227), NO3J(252); ! Matched reaction 82 HNO3_r + H <=> H2_p + NO3_p in H_Abstraction/training ! This reaction matched rate rule [O/H/OneDeN;H_rad] ! family: H_Abstraction H(29)+NO2OH(227)=NO3J(252)+H2(8) 5.560000e+08 1.530 16.400
1234. H(29) + NO2OH(227) ⇔ H2NO3(203) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.46
S298 (cal/mol*K) = -22.95
G298 (kcal/mol) = -26.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO3(203); NO2OH(227), H2NO3(203); ! Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(29)+NO2OH(227)=H2NO3(203) 2.370000e+08 1.630 7.339
1235. H(29) + NO2OH(227) ⇔ H2NO3(257) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.3+5.5+5.6
Arrhenius(A=(1.50179e+10,'m^3/(mol*s)'), n=-1.19265, Ea=(24.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = -23.15
G298 (kcal/mol) = 8.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO3(257); NO2OH(227), H2NO3(257); ! Estimated using an average for rate rule [R_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(29)+NO2OH(227)=H2NO3(257) 1.501793e+16 -1.193 5.932
1236. H(29) + NH2(34) ⇔ NH(36) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.6+7.1
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 624 H + NH2_r12 <=> H2 + NH_p23 in H_Abstraction/training This reaction matched rate rule [NH2_rad_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -10.98
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); NH2(34), NH(36); ! Matched reaction 624 H + NH2_r12 <=> H2 + NH_p23 in H_Abstraction/training ! This reaction matched rate rule [NH2_rad_H;H_rad] ! family: H_Abstraction H(29)+NH2(34)=NH(36)+H2(8) 9.600000e+08 1.500 7.940
1237. H(29) + H2NO2(270) ⇔ HNOO(284) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.1+6.8+7.3
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 706 used for N3s/H2/NonDeO;H_rad Exact match found for rate rule [N3s/H2/NonDeO;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.00
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -6.22
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); H2NO2(270), HNOO(284); ! From training reaction 706 used for N3s/H2/NonDeO;H_rad ! Exact match found for rate rule [N3s/H2/NonDeO;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(29)+H2NO2(270)=HNOO(284)+H2(8) 9.600000e+08 1.500 6.250
1238. H(29) + H2NO2(270) ⇔ H3NO2(211) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O""")
H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = -78.40
! Template reaction: R_Recombination ! Flux pairs: H(29), H3NO2(211); H2NO2(270), H3NO2(211); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O H(29)+H2NO2(270)=H3NO2(211) 5.250690e+09 1.273 0.000
1239. H(29) + NH2NO(121) ⇔ HNNO(69) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.9+6.7+7.1
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 718 used for N3s/H2/OneDeN;H_rad Exact match found for rate rule [N3s/H2/OneDeN;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.96
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -22.57
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); NH2NO(121), HNNO(69); ! From training reaction 718 used for N3s/H2/OneDeN;H_rad ! Exact match found for rate rule [N3s/H2/OneDeN;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(29)+NH2NO(121)=HNNO(69)+H2(8) 9.600000e+08 1.500 7.410
1240. H(29) + NH2NO(121) ⇔ H3N2O(294) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H3N2O(294); NH2NO(121), H3N2O(294); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+NH2NO(121)=H3N2O(294) 1.185000e+08 1.630 7.339
1241. H(29) + NH2NO(121) ⇔ H3N2O(295) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.34
S298 (cal/mol*K) = -22.96
G298 (kcal/mol) = -28.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H3N2O(295); NH2NO(121), H3N2O(295); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+NH2NO(121)=H3N2O(295) 9.884968e+35 -8.040 12.500
1242. H(29) + NH2NO(121) ⇔ H3N2O(296) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+4.9+5.1
Arrhenius(A=(1.50179e+10,'m^3/(mol*s)'), n=-1.19265, Ea=(43.7198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 38.9 to 43.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.30
S298 (cal/mol*K) = -20.41
G298 (kcal/mol) = 15.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H3N2O(296); NH2NO(121), H3N2O(296); ! Estimated using an average for rate rule [R_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 38.9 to 43.7 kJ/mol to match endothermicity of reaction. H(29)+NH2NO(121)=H3N2O(296) 1.501793e+16 -1.193 10.449
1243. H(29) + HNNOH(290) ⇔ HNNO(69) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.5+6.3+6.7
Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 656 used for O/H/OneDeN;H_rad Exact match found for rate rule [O/H/OneDeN;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -22.65
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); HNNOH(290), HNNO(69); ! From training reaction 656 used for O/H/OneDeN;H_rad ! Exact match found for rate rule [O/H/OneDeN;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(29)+HNNOH(290)=HNNO(69)+H2(8) 2.000000e+08 1.550 6.620
1244. H(29) + HNNOH(290) ⇔ NNOH(67) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.2+7.5
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 636 used for N3d/H/NonDeN;H_rad Exact match found for rate rule [N3d/H/NonDeN;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = 3.97
G298 (kcal/mol) = -14.54
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); HNNOH(290), NNOH(67); ! From training reaction 636 used for N3d/H/NonDeN;H_rad ! Exact match found for rate rule [N3d/H/NonDeN;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(29)+HNNOH(290)=NNOH(67)+H2(8) 4.800000e+08 1.500 1.580
1245. H(29) + HNNOH(290) ⇔ H3N2O(317) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.2+2.8+2.3
Arrhenius(A=(9.91e+34,'cm^3/(mol*s)'), n=-7.67, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [N3d_N3d;HJ] for rate rule [N3d-NonDe_N3d;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.81
S298 (cal/mol*K) = -25.93
G298 (kcal/mol) = -21.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H3N2O(317); HNNOH(290), H3N2O(317); ! Estimated using template [N3d_N3d;HJ] for rate rule [N3d-NonDe_N3d;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(29)+HNNOH(290)=H3N2O(317) 9.910000e+34 -7.670 12.560
1246. H(29) + HNNOH(290) ⇔ H3N2O(294) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.2+2.8+2.3
Arrhenius(A=(9.91e+34,'cm^3/(mol*s)'), n=-7.67, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [N3d-H_N3d;HJ] for rate rule [N3d-H_N3d-NonDe;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -25.52
G298 (kcal/mol) = -27.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H3N2O(294); HNNOH(290), H3N2O(294); ! Estimated using template [N3d-H_N3d;HJ] for rate rule [N3d-H_N3d-NonDe;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(29)+HNNOH(290)=H3N2O(294) 9.910000e+34 -7.670 12.560
1247. H(29) + NNHJ(63) ⇔ N2(4) + H2(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.3+7.4
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 79 H + HN2 <=> H2 + N2 in Disproportionation/training This reaction matched rate rule [H_rad;N3d/H_d_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -111.71
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -110.53
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); H(29), H2(8); ! Matched reaction 79 H + HN2 <=> H2 + N2 in Disproportionation/training ! This reaction matched rate rule [H_rad;N3d/H_d_Nrad] ! family: Disproportionation H(29)+NNHJ(63)=N2(4)+H2(8) 2.400000e+08 1.500 -0.890
1248. H(29) + NNHJ(63) ⇔ HNNH(104) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.24474e+12,'m^3/(mol*s)'), n=-1.49865, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.381367412635, var=9.46235787476, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -64.08
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = -55.47
! Template reaction: R_Recombination ! Flux pairs: H(29), HNNH(104); NNHJ(63), HNNH(104); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO H(29)+NNHJ(63)=HNNH(104) 8.244740e+18 -1.499 0.000
1249. N2(T)(327) + H2(8) ⇔ H(29) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -60.51
S298 (cal/mol*K) = 1.49
G298 (kcal/mol) = -60.95
! Template reaction: H_Abstraction ! Flux pairs: H2(8), H(29); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction N2(T)(327)+H2(8)=H(29)+NNHJ(63) 2.317758e+11 0.750 21.325
1250. H(29) + NNHJ(63) ⇔ H2N2(332) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.24474e+12,'m^3/(mol*s)'), n=-1.49865, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.381367412635, var=9.46235787476, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -40.05
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -31.44
! Template reaction: R_Recombination ! Flux pairs: H(29), H2N2(332); NNHJ(63), H2N2(332); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO H(29)+NNHJ(63)=H2N2(332) 8.244740e+18 -1.499 0.000
1251. H(29) + H(29) ⇔ H2(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.5+4.6
Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] family: R_Recombination""")
H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Template reaction: R_Recombination ! Flux pairs: H(29), H2(8); H(29), H2(8); ! Matched reaction 56 H + H <=> H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] ! family: R_Recombination H(29)+H(29)=H2(8) 5.450000e+10 0.000 1.500
1252. O(27) + OH(30) ⇔ HO2(57) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(30), HO2(57); O(27), HO2(57); ! Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(27)+OH(30)=HO2(57) 1.231447e+10 0.968 -0.479
1253. OH(30) + HOOH(98) ⇔ HO2(57) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(0.4995,'m^3/(mol*s)'), n=1.9275, Ea=(26.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;O_pri_rad] + [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); OH(30), H2O(3); ! Estimated using average of templates [O/H/NonDeO;O_pri_rad] + [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+HOOH(98)=HO2(57)+H2O(3) 4.994995e+05 1.927 6.325
1254. N2(4) + HO2(57) ⇔ HN2O2(199) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-8.1-3.4-0.9
Arrhenius(A=(1.47623e-05,'m^3/(mol*s)'), n=3.05919, Ea=(237.758,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N3t_N3t;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 234.8 to 237.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.11
S298 (cal/mol*K) = -30.62
G298 (kcal/mol) = 65.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), HN2O2(199); N2(4), HN2O2(199); ! Estimated using template [R_R;OJ-O2s] for rate rule [N3t_N3t;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 234.8 to 237.8 kJ/mol to match endothermicity of reaction. N2(4)+HO2(57)=HN2O2(199) 1.476229e+01 3.059 56.826
1255. O2(2) + NOHJJ(64) ⇔ NO(5) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(2967.41,'m^3/(mol*s)'), n=0.856657, Ea=(-2.08963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.57
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -27.43
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); NOHJJ(64), NO(5); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+NOHJJ(64)=NO(5)+HO2(57) 2.967410e+09 0.857 -0.499
1257. HOOH(98) + NH2(34) ⇔ HO2(57) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.5+6.0+6.4
Arrhenius(A=(1.84,'m^3/(mol*s)'), n=1.94, Ea=(11.6524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;NH2_rad] for rate rule [H2O2;NH2_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.93
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -19.40
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); NH2(34), NH3(6); ! Estimated using template [O_sec;NH2_rad] for rate rule [H2O2;NH2_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOOH(98)+NH2(34)=HO2(57)+NH3(6) 1.840000e+06 1.940 2.785
1258. O2(2) + NNOH(67) ⇔ N2O(7) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -34.57
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); NNOH(67), N2O(7); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+NNOH(67)=N2O(7)+HO2(57) 1.144180e+13 0.000 0.000
1259. O2(2) + ONHN(68) ⇔ N2O(7) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.57
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = -51.08
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+ONHN(68)=N2O(7)+HO2(57) 1.126662e+12 0.000 7.393
1260. O2(2) + HNNO(69) ⇔ N2O(7) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;NH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.37
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -26.46
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;NH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNNO(69)=N2O(7)+HO2(57) 1.126662e+12 0.000 7.393
1261. HN2O3(334) ⇔ N2O(7) + HO2(57) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 68.13
G298 (kcal/mol) = -28.01
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: HN2O3(334), HO2(57); HN2O3(334), N2O(7); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical HN2O3(334)=N2O(7)+HO2(57) 9.581740e+10 0.573 33.310
1262. HN2O3(335) ⇔ N2O(7) + HO2(57) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -41.76
S298 (cal/mol*K) = 57.92
G298 (kcal/mol) = -59.02
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: HN2O3(335), HO2(57); HN2O3(335), N2O(7); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical HN2O3(335)=N2O(7)+HO2(57) 9.581740e+10 0.573 33.310
1263. HN2O3(336) ⇔ N2O(7) + HO2(57) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -35.48
S298 (cal/mol*K) = 33.45
G298 (kcal/mol) = -45.44
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: HN2O3(336), HO2(57); HN2O3(336), N2O(7); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical HN2O3(336)=N2O(7)+HO2(57) 9.581740e+10 0.573 33.310
1264. N2O(7) + HO2(57) ⇔ HN2O3(337) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-6.0-2.1-0.1
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(192.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Nd;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 189.2 to 192.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.22
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 53.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), HN2O3(337); N2O(7), HN2O3(337); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Nd;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 189.2 to 192.3 kJ/mol to match endothermicity of reaction. N2O(7)+HO2(57)=HN2O3(337) 7.381143e+00 3.059 45.962
1265. N2O(7) + HO2(57) ⇔ HN2O3(338) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6-1.8+0.7+2.0
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(112.602,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 104.4 to 112.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.95
S298 (cal/mol*K) = -70.62
G298 (kcal/mol) = 46.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), HN2O3(338); N2O(7), HN2O3(338); ! Estimated using an average for rate rule [R_R;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 104.4 to 112.6 kJ/mol to match endothermicity of reaction. N2O(7)+HO2(57)=HN2O3(338) 7.381143e+00 3.059 26.912
1266. N2O(7) + HO2(57) ⇔ HN2O3(201) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0-0.5+1.5+2.7
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(87.4734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N1dc_R;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 84.3 to 87.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.14
S298 (cal/mol*K) = -36.42
G298 (kcal/mol) = 31.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), HN2O3(201); N2O(7), HN2O3(201); ! Estimated using template [R_R;OJ-O2s] for rate rule [N1dc_R;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 84.3 to 87.5 kJ/mol to match endothermicity of reaction. N2O(7)+HO2(57)=HN2O3(201) 7.381143e+00 3.059 20.907
1267. O2(2) + HNO3(162) ⇔ ONOOJ(59) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -10.84
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -12.67
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HNO3(162), ONOOJ(59); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNO3(162)=ONOOJ(59)+HO2(57) 1.144180e+13 0.000 0.000
1268. O2(2) + HNO3(163) ⇔ ONOOJ(59) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -19.44
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNO3(163)=ONOOJ(59)+HO2(57) 6.107623e+07 1.697 -0.195
1269. O2(2) + HNO3(164) ⇔ ONOOJ(59) + HO2(57) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.6+6.1+6.5
Arrhenius(A=(7.65502,'m^3/(mol*s)'), n=1.8275, Ea=(15.6211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc/H/NonDeOO;O2b] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 3.73
S298 (cal/mol*K) = 33.47
G298 (kcal/mol) = -6.24
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); O2(2), HO2(57); ! Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc/H/NonDeOO;O2b] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O2(2)+HNO3(164)=ONOOJ(59)+HO2(57) 7.655020e+06 1.828 3.734
1270. O2(2) + HN2O2(168) ⇔ N2O2(70) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.1+5.1+5.6
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(57.4336,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 0.0 to 57.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = 5.30
G298 (kcal/mol) = 12.15
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HN2O2(168), N2O2(70); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 0.0 to 57.4 kJ/mol to match endothermicity of reaction. O2(2)+HN2O2(168)=N2O2(70)+HO2(57) 1.144180e+13 0.000 13.727
1271. O2(2) + HN2O2(169) ⇔ N2O2(70) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.1+5.7+6.0
Arrhenius(A=(8295.32,'m^3/(mol*s)'), n=0.848269, Ea=(25.8772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = 6.18
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 5.40
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O2(169)=N2O2(70)+HO2(57) 8.295316e+09 0.848 6.185
1272. O2(2) + H2NO2(192) ⇔ HO2(57) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.28836e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -15.34
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -15.67
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2NO2(192), HONO(124); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(2)+H2NO2(192)=HO2(57)+HONO(124) 2.288360e+13 0.000 0.000
1273. O2(2) + H2NO2(193) ⇔ HO2(57) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -22.07
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -22.44
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2NO2(193)=HO2(57)+HONO(124) 6.107623e+07 1.697 -0.195
1274. HO2(57) + HONO(124) ⇔ NO2(26) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(23.9973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.93
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -8.53
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); HONO(124), NO2(26); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+HONO(124)=NO2(26)+HOOH(98) 4.486829e+03 2.720 5.736
1275. O(27) + HOOH(98) ⇔ OH(30) + HO2(57) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.5+6.7
Arrhenius(A=(1.74e+13,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [H2O2;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); O(27), OH(30); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [H2O2;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(27)+HOOH(98)=OH(30)+HO2(57) 1.740000e+13 0.000 4.750
1276. OH(30) + HO2(57) ⇔ OOO(212) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O""")
H298 (kcal/mol) = -35.46
S298 (cal/mol*K) = -34.96
G298 (kcal/mol) = -25.05
! Template reaction: R_Recombination ! Flux pairs: HO2(57), OOO(212); OH(30), OOO(212); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O OH(30)+HO2(57)=OOO(212) 2.000000e+13 0.000 0.000
1277. O2(2) + HNO2(221) ⇔ NO2(26) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(2967.41,'m^3/(mol*s)'), n=0.856657, Ea=(-2.08963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = -16.79
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HNO2(221), NO2(26); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNO2(221)=NO2(26)+HO2(57) 2.967410e+09 0.857 -0.499 DUPLICATE
1279. O2(2) + HNO2(190) ⇔ NO2(26) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.1+6.3
Arrhenius(A=(8295.32,'m^3/(mol*s)'), n=0.848269, Ea=(15.0579,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -46.62
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNO2(190)=NO2(26)+HO2(57) 8.295316e+09 0.848 3.599
1280. O2(2) + HNO2(221) ⇔ NO2(26) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = -16.79
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HNO2(221), NO2(26); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HNO2(221)=NO2(26)+HO2(57) 1.144180e+13 0.000 0.000 DUPLICATE
1281. O2(2) + HN2O3(194) ⇔ ONONO(153) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -6.16
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HN2O3(194), ONONO(153); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(194)=ONONO(153)+HO2(57) 1.144180e+13 0.000 0.000
1282. O2(2) + HN2O3(231) ⇔ ONONO(153) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -12.92
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(231)=ONONO(153)+HO2(57) 6.107623e+07 1.697 -0.195
1283. O2(2) + HN2O3(195) ⇔ NO2NO(222) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -3.88
S298 (cal/mol*K) = 3.51
G298 (kcal/mol) = -4.93
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HN2O3(195), NO2NO(222); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(195)=NO2NO(222)+HO2(57) 1.144180e+13 0.000 0.000
1284. O2(2) + HN2O3(239) ⇔ NO2NO(222) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -1.82
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -2.45
! Template reaction: Disproportionation ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(239)=NO2NO(222)+HO2(57) 1.144180e+13 0.000 0.000
1285. O2(2) + HN2O3(240) ⇔ NO2NO(222) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.04
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -49.30
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(240)=NO2NO(222)+HO2(57) 1.126662e+12 0.000 7.393
1286. O2(2) + HN2O3(241) ⇔ NO2NO(222) + HO2(57) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.1+6.3
Arrhenius(A=(8295.32,'m^3/(mol*s)'), n=0.848269, Ea=(15.0579,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -6.12
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] + [O2b;XH_s_Rrad] for rate rule [O2b;N3H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+HN2O3(241)=NO2NO(222)+HO2(57) 8.295316e+09 0.848 3.599
1287. O2(2) + H2NO3(202) ⇔ HO2(57) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -10.83
S298 (cal/mol*K) = 5.68
G298 (kcal/mol) = -12.52
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2NO3(202), ONOOH(148); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2NO3(202)=HO2(57)+ONOOH(148) 1.144180e+13 0.000 0.000
1288. O2(2) + H2NO3(246) ⇔ HO2(57) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.56
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -19.29
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2NO3(246)=HO2(57)+ONOOH(148) 6.107623e+07 1.697 -0.195
1289. HO2(57) + ONOOH(148) ⇔ ONOOJ(59) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.65
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = 0.08
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); ONOOH(148), ONOOJ(59); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(57)+ONOOH(148)=ONOOJ(59)+HOOH(98) 4.100000e+04 2.500 10.206
1290. O2(2) + H2NO3(203) ⇔ HO2(57) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.28836e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -15.79
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -16.15
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2NO3(203), NO2OH(227); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(2)+H2NO3(203)=HO2(57)+NO2OH(227) 2.288360e+13 0.000 0.000
1291. O2(2) + H2NO3(257) ⇔ HO2(57) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.04
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = -51.46
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2NO3(257)=HO2(57)+NO2OH(227) 1.126662e+12 0.000 7.393
1292. NO3J(252) + HOOH(98) ⇔ HO2(57) + NO2OH(227) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.3+2.4+3.6
Arrhenius(A=(2.097e-07,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;O_rad/OneDe] for rate rule [H2O2;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.67
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -15.65
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); NO3J(252), NO2OH(227); ! Estimated using template [H2O2;O_rad/OneDe] for rate rule [H2O2;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction NO3J(252)+HOOH(98)=HO2(57)+NO2OH(227) 2.097000e-01 3.750 19.545
1293. NH(36) + HOOH(98) ⇔ HO2(57) + NH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.5+6.7
Arrhenius(A=(1.74e+13,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;NH_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.86
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -6.45
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); NH(36), NH2(34); ! Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;NH_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH(36)+HOOH(98)=HO2(57)+NH2(34) 1.740000e+13 0.000 4.750
1294. HO2(57) + NH2(34) ⇔ H3NO2(211) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1900,'K'), comment="""Matched reaction 26 NH2 + HO2 <=> NH2OOH in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -44.25
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -33.34
! Template reaction: R_Recombination ! Flux pairs: HO2(57), H3NO2(211); NH2(34), H3NO2(211); ! Matched reaction 26 NH2 + HO2 <=> NH2OOH in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C] ! family: R_Recombination HO2(57)+NH2(34)=H3NO2(211) 2.500000e+13 0.000 0.000
1295. HO2(57) + H2NO2(270) ⇔ HNOO(284) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.3+5.6+6.4
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(48.8273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 11.67
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 11.22
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); H2NO2(270), HNOO(284); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(57)+H2NO2(270)=HNOO(284)+HOOH(98) 5.800000e+04 2.690 11.670
1296. HO2(57) + H2NO2(270) ⇔ O2(2) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.0+4.7+4.6
Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 404 used for Orad_O_H;O_rad/NonDeO Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -37.76
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -35.63
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); HO2(57), O2(2); ! From training reaction 404 used for Orad_O_H;O_rad/NonDeO ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(57)+H2NO2(270)=O2(2)+H3NO2(211) 1.750000e+10 0.000 -3.275
1297. O2(2) + H3N2O(294) ⇔ HO2(57) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -14.97
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -15.65
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H3N2O(294), NH2NO(121); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H3N2O(294)=HO2(57)+NH2NO(121) 1.144180e+13 0.000 0.000
1298. O2(2) + H3N2O(295) ⇔ HO2(57) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -13.91
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = -14.27
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H3N2O(295)=HO2(57)+NH2NO(121) 6.107623e+07 1.697 -0.195
1299. S(166) ⇔ HO2(57) + NH2NO(121) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -22.29
S298 (cal/mol*K) = 37.44
G298 (kcal/mol) = -33.45
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(166), HO2(57); S(166), NH2NO(121); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(166)=HO2(57)+NH2NO(121) 9.581740e+10 0.573 33.310
1300. HO2(57) + NH2NO(121) ⇔ HNNO(69) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.1+5.5+6.3
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.29
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -5.13
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); NH2NO(121), HNNO(69); ! From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(57)+NH2NO(121)=HNNO(69)+HOOH(98) 5.800000e+04 2.690 12.630
1301. HO2(57) + NH2NO(121) ⇔ S(339) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-4.0-0.8+0.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(154.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 149.5 to 154.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.74
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = 46.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), S(339); NH2NO(121), S(339); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 149.5 to 154.1 kJ/mol to match endothermicity of reaction. HO2(57)+NH2NO(121)=S(339) 7.381143e+00 3.059 36.836
1302. HO2(57) + NH2NO(121) ⇔ S(280) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+0.6+2.3+3.3
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(65.3435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N3d-NonDe_Od;OJ-O2s] Euclidian distance = 4.0 family: R_Addition_MultipleBond Ea raised from 62.1 to 65.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.84
S298 (cal/mol*K) = -36.77
G298 (kcal/mol) = 25.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), S(280); NH2NO(121), S(280); ! Estimated using template [R_R;OJ-O2s] for rate rule [N3d-NonDe_Od;OJ-O2s] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 62.1 to 65.3 kJ/mol to match endothermicity of reaction. HO2(57)+NH2NO(121)=S(280) 7.381143e+00 3.059 15.617
1303. O2(2) + H3N2O(296) ⇔ HO2(57) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.5+5.7
Arrhenius(A=(3.37999e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -58.55
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = -58.15
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H3N2O(296), NH2NO(121); ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation O2(2)+H3N2O(296)=HO2(57)+NH2NO(121) 3.379986e+12 0.000 7.393
1304. S(340) ⇔ HO2(57) + NH2NO(121) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -51.72
S298 (cal/mol*K) = 39.29
G298 (kcal/mol) = -63.43
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(340), HO2(57); S(340), NH2NO(121); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(340)=HO2(57)+NH2NO(121) 9.581740e+10 0.573 33.310
1305. S(341) ⇔ HO2(57) + NH2NO(121) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+5.9+8.4+9.7
Arrhenius(A=(2.87452e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -79.91
S298 (cal/mol*K) = 33.89
G298 (kcal/mol) = -90.01
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(341), HO2(57); S(341), NH2NO(121); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: HO2_Elimination_from_PeroxyRadical S(341)=HO2(57)+NH2NO(121) 2.874522e+11 0.573 33.310
1306. HO2(57) + NH2NO(121) ⇔ S(342) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1-2.1+0.5+1.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(117.079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 112.2 to 117.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.82
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 38.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), S(342); NH2NO(121), S(342); ! Estimated using an average for rate rule [R_R;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 112.2 to 117.1 kJ/mol to match endothermicity of reaction. HO2(57)+NH2NO(121)=S(342) 7.381143e+00 3.059 27.982
1307. O2(2) + H3N2O(317) ⇔ HO2(57) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -20.44
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -21.69
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H3N2O(317), HNNOH(290); ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H3N2O(317)=HO2(57)+HNNOH(290) 6.107623e+07 1.697 -0.195
1308. O2(2) + H3N2O(294) ⇔ HO2(57) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(47.2271,'m^3/(mol*s)'), n=1.685, Ea=(2.44764,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3s/H2_s_Nrad] for rate rule [O2b;N3s/H2_s_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -14.44
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -15.56
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3s/H2_s_Nrad] for rate rule [O2b;N3s/H2_s_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(2)+H3N2O(294)=HO2(57)+HNNOH(290) 4.722711e+07 1.685 0.585
1309. S(166) ⇔ HO2(57) + HNNOH(290) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.7+8.3+9.5
Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -21.76
S298 (cal/mol*K) = 38.94
G298 (kcal/mol) = -33.36
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(166), HO2(57); S(166), HNNOH(290); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(166)=HO2(57)+HNNOH(290) 1.916348e+11 0.573 33.310
1310. S(343) ⇔ HO2(57) + HNNOH(290) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -25.63
S298 (cal/mol*K) = 40.81
G298 (kcal/mol) = -37.79
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(343), HO2(57); S(343), HNNOH(290); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(343)=HO2(57)+HNNOH(290) 9.581740e+10 0.573 33.310
1311. HO2(57) + HNNOH(290) ⇔ HNNO(69) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(23.9973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.82
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = -5.21
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); HNNOH(290), HNNO(69); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+HNNOH(290)=HNNO(69)+HOOH(98) 4.486829e+03 2.720 5.736
1312. NNOH(67) + HOOH(98) ⇔ HO2(57) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+3.9+4.8
Arrhenius(A=(1.15836e-05,'m^3/(mol*s)'), n=3.32167, Ea=(48.2588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad] for rate rule [H2O2;N3d_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -2.90
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); NNOH(67), HNNOH(290); ! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;N3d_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NNOH(67)+HOOH(98)=HO2(57)+HNNOH(290) 1.158364e+01 3.322 11.534
1313. HO2(57) + HNNOH(290) ⇔ S(344) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+0.2+2.0+3.0
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(74.1476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N3d-NonDe_N3d;OJ-O2s] Euclidian distance = 5.0 family: R_Addition_MultipleBond Ea raised from 70.7 to 74.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.90
S298 (cal/mol*K) = -39.09
G298 (kcal/mol) = 28.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), S(344); HNNOH(290), S(344); ! Estimated using template [R_R;OJ-O2s] for rate rule [N3d-NonDe_N3d;OJ-O2s] ! Euclidian distance = 5.0 ! family: R_Addition_MultipleBond ! Ea raised from 70.7 to 74.1 kJ/mol to match endothermicity of reaction. HO2(57)+HNNOH(290)=S(344) 7.381143e+00 3.059 17.722
1314. HO2(57) + HNNOH(290) ⇔ S(345) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+2.5+2.3+2.0
Arrhenius(A=(9.91e+28,'m^3/(mol*s)'), n=-7.67, Ea=(65.8424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;OJ-O2s] Euclidian distance = 5.0990195135927845 family: R_Addition_MultipleBond Ea raised from 61.8 to 65.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.78
S298 (cal/mol*K) = -39.16
G298 (kcal/mol) = 26.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), S(345); HNNOH(290), S(345); ! Estimated using template [N3d-H_N3d;YJ] for rate rule [N3d-H_N3d-NonDe;OJ-O2s] ! Euclidian distance = 5.0990195135927845 ! family: R_Addition_MultipleBond ! Ea raised from 61.8 to 65.8 kJ/mol to match endothermicity of reaction. HO2(57)+HNNOH(290)=S(345) 9.910000e+34 -7.670 15.737
1315. HO2(57) + NNHJ(63) ⇔ N2(4) + HOOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 83 HO2-2 + HN2 <=> H2O2 + N2 in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;N3d/H_d_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -95.04
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -93.09
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); HO2(57), HOOH(98); ! Matched reaction 83 HO2-2 + HN2 <=> H2O2 + N2 in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;N3d/H_d_Nrad] ! family: Disproportionation HO2(57)+NNHJ(63)=N2(4)+HOOH(98) 1.400000e+04 2.690 -1.600
1316. O2(2) + H2N2(330) ⇔ HO2(57) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(91.913,'m^3/(mol*s)'), n=1.685, Ea=(-1.58992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3s/H2_s_Nbirad] for rate rule [O2b;N3s/H2_s_Nbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -26.21
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -27.10
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2N2(330), NNHJ(63); ! Estimated using template [Y_rad_birad_trirad_quadrad;N3s/H2_s_Nbirad] for rate rule [O2b;N3s/H2_s_Nbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(2)+H2N2(330)=HO2(57)+NNHJ(63) 9.191300e+07 1.685 -0.380
1317. HO2(57) + NNHJ(63) ⇔ O2(2) + HNNH(104) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.0+5.3
Arrhenius(A=(512.763,'m^3/(mol*s)'), n=0.911875, Ea=(16.4372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;N3d_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;N3d_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.83
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -12.70
! Template reaction: H_Abstraction ! Flux pairs: NNHJ(63), HNNH(104); HO2(57), O2(2); ! Estimated using average of templates [X_H;N3d_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;N3d_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+NNHJ(63)=O2(2)+HNNH(104) 5.127629e+08 0.912 3.929
1318. HO2(57) + NNHJ(63) ⇔ S(346) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -23.48
S298 (cal/mol*K) = -41.01
G298 (kcal/mol) = -11.26
! Template reaction: R_Recombination ! Flux pairs: HO2(57), S(346); NNHJ(63), S(346); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C HO2(57)+NNHJ(63)=S(346) 9.291490e+12 -0.300 0.000
1319. O2(2) + H2N2(331) ⇔ HO2(57) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.7
Arrhenius(A=(85.1186,'m^3/(mol*s)'), n=1.71184, Ea=(-4.04421,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;NH_s_Rbirad] for rate rule [O2b;NH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.10
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -29.63
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2N2(331), NNHJ(63); ! Estimated using template [Y_rad_birad_trirad_quadrad;NH_s_Rbirad] for rate rule [O2b;NH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2N2(331)=HO2(57)+NNHJ(63) 8.511857e+07 1.712 -0.967
1320. N2(T)(327) + HOOH(98) ⇔ HO2(57) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -77.18
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = -78.39
! Template reaction: H_Abstraction ! Flux pairs: HOOH(98), HO2(57); N2(T)(327), NNHJ(63); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction N2(T)(327)+HOOH(98)=HO2(57)+NNHJ(63) 1.419702e+07 1.661 8.142
1321. O2(2) + H2N2(332) ⇔ HO2(57) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.8+3.1+4.3
Arrhenius(A=(2520.31,'m^3/(mol*s)'), n=1.19867, Ea=(118.011,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O2b] + [N5dc_H;Y_rad] for rate rule [N5dc_H;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.20
S298 (cal/mol*K) = 7.16
G298 (kcal/mol) = -11.33
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); O2(2), HO2(57); ! Estimated using average of templates [X_H;O2b] + [N5dc_H;Y_rad] for rate rule [N5dc_H;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction O2(2)+H2N2(332)=HO2(57)+NNHJ(63) 2.520309e+09 1.199 28.205
1322. HO2(57) + NNHJ(63) ⇔ S(347) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -44.43
S298 (cal/mol*K) = -51.14
G298 (kcal/mol) = -29.19
! Template reaction: R_Recombination ! Flux pairs: HO2(57), S(347); NNHJ(63), S(347); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C HO2(57)+NNHJ(63)=S(347) 9.291490e+12 -0.300 0.000
1323. O2(2) + H2(8) ⇔ H(29) + HO2(57) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-3.9+0.2+2.3
Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K'), comment="""Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training This reaction matched rate rule [Orad_O_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 54.95
S298 (cal/mol*K) = 1.84
G298 (kcal/mol) = 54.40
! Template reaction: H_Abstraction ! Flux pairs: H2(8), H(29); O2(2), HO2(57); ! Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;H_rad] ! family: H_Abstraction O2(2)+H2(8)=H(29)+HO2(57) 2.900000e+14 0.000 56.640
1324. H(29) + HO2(57) ⇔ HOOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O""")
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Template reaction: R_Recombination ! Flux pairs: HO2(57), HOOH(98); H(29), HOOH(98); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O H(29)+HO2(57)=HOOH(98) 5.250690e+09 1.273 0.000
1325. HO2(57) + HO2(57) ⇔ O2(2) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.0+4.7+4.6
Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 404 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); HO2(57), O2(2); ! Matched reaction 404 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] ! family: H_Abstraction HO2(57)+HO2(57)=O2(2)+HOOH(98) 1.750000e+10 0.000 -3.275
1326. S(348) ⇔ S(147) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -54.93
! Template reaction: Intra_Disproportionation ! Flux pairs: S(348), S(147); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(348)=S(147) 7.437000e+08 1.045 15.153
1327. S(349) ⇔ S(147) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -48.97
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -48.17
! Template reaction: Intra_Disproportionation ! Flux pairs: S(349), S(147); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(349)=S(147) 5.142224e+08 0.311 5.969
1329. H(29) + HN2O2(350) ⇔ S(147) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.27792e+06,'m^3/(mol*s)'), n=0.315465, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.200606974831, var=0.612647101718, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -86.01
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -77.99
! Template reaction: R_Recombination ! Flux pairs: HN2O2(350), S(147); H(29), S(147); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO H(29)+HN2O2(350)=S(147) 7.277920e+12 0.315 0.000
1330. X(1) + X(1) + S(147) ⇔ SX(351) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(351); X(1), SX(351); S(147), SX(351); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+S(147)=SX(351) 7.300e-02 0.201 0.000 STICK
1331. X(1) + X(1) + S(147) ⇔ NO_X(24) + H2NOX(73) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -63.89
S298 (cal/mol*K) = -38.88
G298 (kcal/mol) = -52.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(147), H2NOX(73); S(147), NO_X(24); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(147)=NO_X(24)+H2NOX(73) 3.046e-02 0.077 4.500 STICK
1332. X(1) + X(1) + S(147) ⇔ HX(9) + SX(118) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0609262, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.86
S298 (cal/mol*K) = -47.35
G298 (kcal/mol) = -6.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(147), SX(118); S(147), HX(9); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(147)=HX(9)+SX(118) 6.093e-02 0.077 4.500 STICK
1333. X(1) + X(1) + S(147) ⇔ OX(10) + SX(122) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -45.02
S298 (cal/mol*K) = -43.37
G298 (kcal/mol) = -32.09
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: S(147), OX(10); S(147), SX(122); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ONR;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+S(147)=OX(10)+SX(122) 1.000e-02 0.000 10.000 STICK
1334. X(1) + S(147) ⇔ SX(146) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.195, n=0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 13 used for O;VacantSite Exact match found for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(146); S(147), SX(146); ! From training reaction 13 used for O;VacantSite ! Exact match found for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+S(147)=SX(146) 1.950e-01 0.250 0.000 STICK
1335. HO2(57) + HN2O2(350) ⇔ O2(2) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+5.9
Arrhenius(A=(44.7975,'m^3/(mol*s)'), n=1.50305, Ea=(26.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -36.76
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -35.22
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); HN2O2(350), S(147); ! Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(57)+HN2O2(350)=O2(2)+S(147) 4.479746e+07 1.503 6.347
1336. OH(30) + S(275) ⇔ H2O(3) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -81.73
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -81.52
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); S(275), S(147); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+S(275)=H2O(3)+S(147) 2.400000e+06 2.000 -1.190
1337. OH(30) + S(225) ⇔ H2O(3) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(1.90488,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -88.45
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -87.87
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;N3H_s_Rrad] for rate rule [O_pri_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(30)+S(225)=H2O(3)+S(147) 1.904881e+06 2.000 -1.190
1338. NNHJ(63) + HN2O2(350) ⇔ N2(4) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/NonDeO;N3d/H_d_Nrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -93.52
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -91.34
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); NNHJ(63), N2(4); ! Estimated using template [N3s_rad;N3d/H_d_Nrad] for rate rule [N3s_rad/H/NonDeO;N3d/H_d_Nrad] ! Euclidian distance = 3.0 ! family: Disproportionation NNHJ(63)+HN2O2(350)=N2(4)+S(147) 9.200000e+05 1.940 -1.150
1339. NOHJJ(64) + HN2O2(350) ⇔ NO(5) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.33
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -62.65
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); NOHJJ(64), NO(5); ! Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NOHJJ(64)+HN2O2(350)=NO(5)+S(147) 2.900000e+04 2.690 -1.600
1340. HNO(65) + HN2O2(350) ⇔ NO(5) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.40
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -36.45
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); HN2O2(350), S(147); ! Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(65)+HN2O2(350)=NO(5)+S(147) 9.200000e+05 1.940 -1.150
1341. NH2(34) + S(275) ⇔ S(147) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.42
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -69.72
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); S(275), S(147); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NH2(34)+S(275)=S(147)+NH3(6) 1.800000e+06 1.940 -1.150
1342. NH2(34) + S(225) ⇔ S(147) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -77.15
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -76.08
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;N3H_s_Rrad] for rate rule [NH2_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH2(34)+S(225)=S(147)+NH3(6) 9.099451e+05 1.940 -1.150
1343. NNOH(67) + HN2O2(350) ⇔ N2O(7) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -72.27
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -69.79
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); NNOH(67), N2O(7); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NNOH(67)+HN2O2(350)=N2O(7)+S(147) 2.900000e+04 2.690 -1.600
1344. ONHN(68) + HN2O2(350) ⇔ N2O(7) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.33
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -86.30
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation ONHN(68)+HN2O2(350)=N2O(7)+S(147) 2.900000e+04 2.690 -1.600
1345. HNNO(69) + HN2O2(350) ⇔ N2O(7) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -63.13
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -61.68
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+HN2O2(350)=N2O(7)+S(147) 2.900000e+04 2.690 -1.600
1346. HX(9) + S(147) ⇔ SX(352) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -31.84
G298 (kcal/mol) = 2.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(147), SX(352); HX(9), SX(352); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+S(147)=SX(352) 5.000e-02 0.000 17.462 STICK
1347. HX(9) + S(147) ⇔ SX(180) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -26.82
S298 (cal/mol*K) = -47.08
G298 (kcal/mol) = -12.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(147), SX(180); HX(9), SX(180); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+S(147)=SX(180) 5.000e-02 0.000 17.462 STICK
1348. HOX(13) + S(147) ⇔ SX(353) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.18
S298 (cal/mol*K) = -33.09
G298 (kcal/mol) = 15.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(147), SX(353); HOX(13), SX(353); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+S(147)=SX(353) 5.000e-02 0.000 17.462 STICK
1349. HOX(13) + S(147) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.90
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = 30.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(147), SX(250); HOX(13), SX(250); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+S(147)=SX(250) 5.000e-02 0.000 17.462 STICK
1350. HNO3(162) + HN2O2(350) ⇔ ONOOJ(59) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -47.60
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -47.89
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HNO3(162), ONOOJ(59); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO3(162)+HN2O2(350)=ONOOJ(59)+S(147) 2.900000e+04 2.690 -1.600
1351. HNO3(163) + HN2O2(350) ⇔ ONOOJ(59) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -54.66
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNO3(163)+HN2O2(350)=ONOOJ(59)+S(147) 2.900000e+04 2.690 -1.600
1352. ONOOJ(59) + S(147) ⇔ ONOOH(148) + HN2O2(350) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.17
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -1.83
! Template reaction: H_Abstraction ! Flux pairs: ONOOJ(59), ONOOH(148); S(147), HN2O2(350); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+S(147)=ONOOH(148)+HN2O2(350) 5.800000e+04 2.690 9.560
1353. HNO3(164) + HN2O2(350) ⇔ ONOOJ(59) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = 28.32
G298 (kcal/mol) = -41.46
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); HN2O2(350), S(147); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc/H/NonDeOO;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNO3(164)+HN2O2(350)=ONOOJ(59)+S(147) 9.200000e+05 1.940 0.870
1354. HN2O2(168) + HN2O2(350) ⇔ N2O2(70) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -23.03
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -23.08
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HN2O2(168), N2O2(70); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(168)+HN2O2(350)=N2O2(70)+S(147) 2.900000e+04 2.690 -1.600
1355. HN2O2(350) + HN2O2(169) ⇔ N2O2(70) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -30.57
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -29.82
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HN2O2(350)+HN2O2(169)=N2O2(70)+S(147) 2.900000e+04 2.690 -1.600
1356. NO2(26) + S(275) ⇔ HONO(124) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.57
S298 (cal/mol*K) = 0.76
G298 (kcal/mol) = -41.79
! Template reaction: Disproportionation ! Flux pairs: NO2(26), S(147); S(275), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+S(275)=HONO(124)+S(147) 5.880000e+04 2.690 -1.600
1357. NO2(26) + S(225) ⇔ HONO(124) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.29
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -48.15
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+S(225)=HONO(124)+S(147) 5.800000e+04 2.690 -1.600
1358. HN2O2(350) + H2NO2(192) ⇔ HONO(124) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.10
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -50.89
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+H2NO2(192)=HONO(124)+S(147) 5.800000e+04 2.690 -1.600
1359. HN2O2(350) + H2NO2(193) ⇔ HONO(124) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.83
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -57.66
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+H2NO2(193)=HONO(124)+S(147) 2.900000e+04 2.690 -1.600
1360. O(27) + S(275) ⇔ OH(30) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -65.77
S298 (cal/mol*K) = 3.64
G298 (kcal/mol) = -66.86
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); S(275), S(147); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+S(275)=OH(30)+S(147) 3.300000e+08 1.500 -0.360
1361. O(27) + S(225) ⇔ OH(30) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -72.50
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -73.21
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;N3H_s_Rrad] for rate rule [O_atom_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(27)+S(225)=OH(30)+S(147) 2.645406e+08 1.500 -0.350
1362. OH(30) + S(147) ⇔ HN2O2(350) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.7+5.1+5.9
Arrhenius(A=(0.527636,'m^3/(mol*s)'), n=2.345, Ea=(58.9588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.75
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = -32.94
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); S(147), HN2O2(350); ! Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+S(147)=HN2O2(350)+H2O(3) 5.276362e+05 2.345 14.091
1363. OH(30) + S(147) ⇔ S(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+2.9+4.7+5.6
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(81.0795,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 75.8 to 81.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.11
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = 28.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(279); S(147), S(279); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 75.8 to 81.1 kJ/mol to match endothermicity of reaction. OH(30)+S(147)=S(279) 1.169966e+07 2.021 19.378
1364. OH(30) + S(147) ⇔ S(281) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.07
S298 (cal/mol*K) = -34.38
G298 (kcal/mol) = 4.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), S(281); S(147), S(281); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OH(30)+S(147)=S(281) 9.884968e+35 -8.040 12.500
1365. HNO2(221) + HN2O2(350) ⇔ NO2(26) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.25
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -52.01
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HNO2(221), NO2(26); ! Estimated using template [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(221)+HN2O2(350)=NO2(26)+S(147) 2.900000e+04 2.690 -1.600 DUPLICATE
1366. HNO2(191) + HN2O2(350) ⇔ NO2(26) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.18
S298 (cal/mol*K) = -0.48
G298 (kcal/mol) = -15.03
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); HN2O2(350), S(147); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO2(191)+HN2O2(350)=NO2(26)+S(147) 9.200000e+05 1.940 0.870
1367. HNO2(190) + HN2O2(350) ⇔ NO2(26) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.02
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -81.85
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HNO2(190)+HN2O2(350)=NO2(26)+S(147) 2.900000e+04 2.690 -1.600
1368. HONO(124) + HN2O2(350) ⇔ NO2(26) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.8+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -6.79
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); HN2O2(350), S(147); ! Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! family: H_Abstraction HONO(124)+HN2O2(350)=NO2(26)+S(147) 9.200000e+05 1.940 1.920
1369. HNO2(221) + HN2O2(350) ⇔ NO2(26) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.25
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -52.01
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HNO2(221), NO2(26); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO2(221)+HN2O2(350)=NO2(26)+S(147) 2.900000e+04 2.690 -1.600 DUPLICATE
1370. HN2O2(350) + HN2O3(194) ⇔ ONONO(153) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -41.38
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HN2O3(194), ONONO(153); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+HN2O3(194)=ONONO(153)+S(147) 2.900000e+04 2.690 -1.600
1371. HN2O2(350) + HN2O3(231) ⇔ ONONO(153) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.62
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -48.14
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+HN2O3(231)=ONONO(153)+S(147) 2.900000e+04 2.690 -1.600
1372. HN2O2(350) + HN2O3(195) ⇔ NO2NO(222) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -40.64
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -40.15
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); HN2O3(195), NO2NO(222); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+HN2O3(195)=NO2NO(222)+S(147) 2.900000e+04 2.690 -1.600
1373. HN2O2(350) + HN2O3(239) ⇔ NO2NO(222) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -38.58
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -37.67
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+HN2O3(239)=NO2NO(222)+S(147) 2.900000e+04 2.690 -1.600
1374. HN2O2(350) + HN2O3(240) ⇔ NO2NO(222) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.80
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -84.52
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HN2O2(350)+HN2O3(240)=NO2NO(222)+S(147) 2.900000e+04 2.690 -1.600
1375. HN2O2(350) + HN2O3(241) ⇔ NO2NO(222) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.54
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -41.34
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HN2O2(350)+HN2O3(241)=NO2NO(222)+S(147) 2.900000e+04 2.690 -1.600
1376. ONOOJ(59) + S(275) ⇔ ONOOH(148) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -51.15
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), S(147); S(275), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+S(275)=ONOOH(148)+S(147) 2.940000e+04 2.690 -1.600
1377. ONOOJ(59) + S(225) ⇔ ONOOH(148) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -56.76
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;N3H_s_Rrad] for rate rule [O_rad/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation ONOOJ(59)+S(225)=ONOOH(148)+S(147) 2.900000e+04 2.690 -1.600
1378. HN2O2(350) + H2NO3(202) ⇔ ONOOH(148) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -47.59
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -47.74
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+H2NO3(202)=ONOOH(148)+S(147) 2.900000e+04 2.690 -1.600
1379. HN2O2(350) + H2NO3(246) ⇔ ONOOH(148) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -54.31
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -54.51
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+H2NO3(246)=ONOOH(148)+S(147) 2.900000e+04 2.690 -1.600
1380. NO3J(252) + S(275) ⇔ NO2OH(227) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -66.17
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -65.98
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), S(147); S(275), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+S(275)=NO2OH(227)+S(147) 8.820000e+04 2.690 -1.600
1381. NO3J(252) + S(225) ⇔ NO2OH(227) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(0.087,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.89
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -72.33
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+S(225)=NO2OH(227)+S(147) 8.700000e+04 2.690 -1.600
1382. HN2O2(350) + H2NO3(203) ⇔ NO2OH(227) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.55
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = -51.37
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+H2NO3(203)=NO2OH(227)+S(147) 5.800000e+04 2.690 -1.600
1383. HN2O2(350) + H2NO3(257) ⇔ NO2OH(227) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.80
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -86.68
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HN2O2(350)+H2NO3(257)=NO2OH(227)+S(147) 2.900000e+04 2.690 -1.600
1384. NH(36) + S(275) ⇔ NH2(34) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -56.35
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = -56.78
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); S(275), S(147); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+S(275)=NH2(34)+S(147) 3.300000e+08 1.500 -0.360
1385. NH(36) + S(225) ⇔ NH2(34) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.4
Arrhenius(A=(264.541,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -63.08
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -63.13
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3H_s_Rrad] for rate rule [NH_triplet;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NH(36)+S(225)=NH2(34)+S(147) 2.645406e+08 1.500 -0.350
1386. NH2(34) + S(147) ⇔ HN2O2(350) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.1+5.8+6.3
Arrhenius(A=(0.0682788,'m^3/(mol*s)'), n=2.385, Ea=(16.4013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.45
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = -21.14
! Template reaction: H_Abstraction ! Flux pairs: NH2(34), NH3(6); S(147), HN2O2(350); ! Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NH2(34)+S(147)=HN2O2(350)+NH3(6) 6.827884e+04 2.385 3.920
1387. HNOO(284) + S(275) ⇔ H2NO2(270) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -61.54
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); S(275), S(147); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+S(275)=H2NO2(270)+S(147) 2.900000e+04 2.690 -1.600
1388. HNOO(284) + S(225) ⇔ H2NO2(270) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.89
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -67.90
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HNOO(284)+S(225)=H2NO2(270)+S(147) 2.900000e+04 2.690 -1.600
1389. H2NO2(270) + S(147) ⇔ HN2O2(350) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); S(147), HN2O2(350); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2NO2(270)+S(147)=HN2O2(350)+H3NO2(211) 5.800000e+04 2.690 9.560
1390. HNNO(69) + S(275) ⇔ NH2NO(121) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -45.20
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -45.20
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), S(147); S(275), NH2NO(121); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+S(275)=NH2NO(121)+S(147) 1.633401e+05 2.315 0.265
1391. HNNO(69) + S(225) ⇔ NH2NO(121) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -51.93
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -51.55
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad/H/OneDe;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HNNO(69)+S(225)=NH2NO(121)+S(147) 9.099451e+05 1.940 -1.150
1392. HN2O2(350) + H3N2O(294) ⇔ NH2NO(121) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.73
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -50.87
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+H3N2O(294)=NH2NO(121)+S(147) 2.900000e+04 2.690 -1.600
1393. HN2O2(350) + H3N2O(295) ⇔ NH2NO(121) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -49.49
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+H3N2O(295)=NH2NO(121)+S(147) 2.900000e+04 2.690 -1.600
1394. HN2O2(350) + H3N2O(296) ⇔ NH2NO(121) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(87000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -95.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -93.37
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HN2O2(350)+H3N2O(296)=NH2NO(121)+S(147) 8.700000e+04 2.690 -1.600
1395. HNNO(69) + S(275) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.67
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = -45.11
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), S(147); S(275), HNNOH(290); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+S(275)=HNNOH(290)+S(147) 2.940000e+04 2.690 -1.600
1396. HNNO(69) + S(225) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -51.47
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;N3H_s_Rrad] for rate rule [O_sec_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNNO(69)+S(225)=HNNOH(290)+S(147) 2.900000e+04 2.690 -1.600
1397. NNOH(67) + S(275) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -53.82
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -53.22
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+S(275)=HNNOH(290)+S(147) 1.400000e+04 2.690 -1.610
1398. NNOH(67) + S(225) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -60.54
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -59.58
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/N;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NNOH(67)+S(225)=HNNOH(290)+S(147) 9.099451e+05 1.940 -1.150
1399. HN2O2(350) + H3N2O(317) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -57.20
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -56.91
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+H3N2O(317)=HNNOH(290)+S(147) 2.900000e+04 2.690 -1.600
1400. HN2O2(350) + H3N2O(294) ⇔ HNNOH(290) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.20
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -50.78
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Nrad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+H3N2O(294)=HNNOH(290)+S(147) 9.200000e+05 1.940 -1.150
1401. N2(T)(327) + S(275) ⇔ NNHJ(63) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -127.68
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -128.72
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), S(147); S(275), NNHJ(63); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+S(275)=NNHJ(63)+S(147) 3.174902e+05 2.315 -1.380
1402. N2(T)(327) + S(225) ⇔ NNHJ(63) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -134.41
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = -135.07
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+S(225)=NNHJ(63)+S(147) 1.819890e+06 1.940 -1.150
1403. HN2O2(350) + H2N2(330) ⇔ NNHJ(63) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nbirad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.97
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -62.32
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Nbirad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Nbirad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+H2N2(330)=NNHJ(63)+S(147) 3.600000e+06 1.940 -1.150
1404. HN2O2(350) + HNNH(104) ⇔ NNHJ(63) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.93
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -22.52
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); HN2O2(350), S(147); ! Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HN2O2(350)+HNNH(104)=NNHJ(63)+S(147) 3.600000e+06 1.940 -1.150
1405. HN2O2(350) + H2N2(331) ⇔ NNHJ(63) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.9+7.2
Arrhenius(A=(0.228473,'m^3/(mol*s)'), n=2.315, Ea=(-5.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rbirad] + [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rbirad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.86
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -64.85
! Template reaction: Disproportionation ! Estimated using average of templates [N3s_rad;NH_s_Rbirad] + [N3s_rad/H/NonDeO;XH_Rrad_birad] for rate rule [N3s_rad/H/NonDeO;NH_s_Rbirad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+H2N2(331)=NNHJ(63)+S(147) 2.284732e+05 2.315 -1.375
1406. HN2O2(350) + H2N2(332) ⇔ NNHJ(63) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.55
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); HN2O2(350), S(147); ! Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HN2O2(350)+H2N2(332)=NNHJ(63)+S(147) 1.840000e+06 1.940 0.870
1407. H(29) + S(147) ⇔ HN2O2(350) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.1+6.8+7.3
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 706 used for N3s/H2/NonDeO;H_rad Exact match found for rate rule [N3s/H2/NonDeO;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.20
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = -19.18
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); S(147), HN2O2(350); ! From training reaction 706 used for N3s/H2/NonDeO;H_rad ! Exact match found for rate rule [N3s/H2/NonDeO;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(29)+S(147)=HN2O2(350)+H2(8) 9.600000e+08 1.500 6.250
1408. H(29) + S(147) ⇔ S(275) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -37.04
S298 (cal/mol*K) = -25.59
G298 (kcal/mol) = -29.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), S(275); S(147), S(275); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+S(147)=S(275) 1.185000e+08 1.630 7.339
1409. H(29) + S(147) ⇔ S(225) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -30.31
S298 (cal/mol*K) = -24.34
G298 (kcal/mol) = -23.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), S(225); S(147), S(225); ! Estimated using template [N3d_R;HJ] for rate rule [N3d-NonDe_Od;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+S(147)=S(225) 9.884968e+35 -8.040 12.500
1410. O2(2) + S(275) ⇔ HO2(57) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -12.21
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = -13.36
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); S(275), S(147); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+S(275)=HO2(57)+S(147) 1.144180e+13 0.000 0.000
1411. O2(2) + S(225) ⇔ HO2(57) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.4
Arrhenius(A=(61.0762,'m^3/(mol*s)'), n=1.69654, Ea=(-0.816611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 2.58
G298 (kcal/mol) = -19.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;N3H_s_Rrad] for rate rule [O2b;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+S(225)=HO2(57)+S(147) 6.107623e+07 1.697 -0.195
1412. HO2(57) + S(147) ⇔ HN2O2(350) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.52
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -1.75
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); S(147), HN2O2(350); ! From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(57)+S(147)=HN2O2(350)+HOOH(98) 5.800000e+04 2.690 9.560
1413. HN2O2(350) + S(275) ⇔ S(147) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -48.97
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -48.58
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), S(147); S(275), S(147); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+S(275)=S(147)+S(147) 2.900000e+04 2.690 -1.600
1414. HN2O2(350) + S(225) ⇔ S(147) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -54.93
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HN2O2(350)+S(225)=S(147)+S(147) 2.900000e+04 2.690 -1.600
1415. O(27) + NH2(34) ⇔ NH2OJ(283) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad Exact match found for rate rule [Y_rad;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -87.59
S298 (cal/mol*K) = -22.47
G298 (kcal/mol) = -80.90
! Template reaction: Birad_R_Recombination ! Flux pairs: NH2(34), NH2OJ(283); O(27), NH2OJ(283); ! From training reaction 2 used for Y_rad;O_birad ! Exact match found for rate rule [Y_rad;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(27)+NH2(34)=NH2OJ(283) 1.667731e+09 1.126 -1.983
1417. H(29) + HNO(354) ⇔ NH2OJ(283) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.61215e+06,'m^3/(mol*s)'), n=0.325758, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O""")
H298 (kcal/mol) = -85.62
S298 (cal/mol*K) = -21.54
G298 (kcal/mol) = -79.20
! Template reaction: R_Recombination ! Flux pairs: HNO(354), NH2OJ(283); H(29), NH2OJ(283); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O H(29)+HNO(354)=NH2OJ(283) 2.612150e+12 0.326 0.000
1418. HNOHJ(355) ⇔ NH2OJ(283) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.5+7.3+8.8
Arrhenius(A=(10733.1,'s^-1'), n=2.49, Ea=(133.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Y_rad_out;O_H_out] Euclidian distance = 0 family: intra_H_migration""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 6.76
G298 (kcal/mol) = -8.81
! Template reaction: intra_H_migration ! Flux pairs: HNOHJ(355), NH2OJ(283); ! Estimated using an average for rate rule [R2H_S;Y_rad_out;O_H_out] ! Euclidian distance = 0 ! family: intra_H_migration HNOHJ(355)=NH2OJ(283) 1.073313e+04 2.490 32.000
1419. X(1) + NH2OJ(283) ⇔ H2NOX(73) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=7.442e-07, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -31.39
S298 (cal/mol*K) = -42.01
G298 (kcal/mol) = -18.88
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), H2NOX(73); NH2OJ(283), H2NOX(73); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+NH2OJ(283)=H2NOX(73) 7.442e-07 0.000 0.000 STICK
1421. O2(2) + NH2OJ(283) ⇔ H2NO3(356) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0-0.8+1.7+2.9
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(136.757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Multiplied by reaction path degeneracy 2.0 Ea raised from 131.0 to 136.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.31
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 43.16
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H2NO3(356); O2(2), H2NO3(356); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 131.0 to 136.8 kJ/mol to match endothermicity of reaction. O2(2)+NH2OJ(283)=H2NO3(356) 2.129540e+11 0.348 32.686
1422. HO2(57) + HNO(354) ⇔ O2(2) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.37
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -36.43
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), O2(2); HNO(354), NH2OJ(283); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(57)+HNO(354)=O2(2)+NH2OJ(283) 4.949747e+10 0.000 -1.637
1423. O2(2) + NH2OJ(283) ⇔ H2NO3(357) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+1.1+2.3+2.8
Arrhenius(A=(2.2292e+21,'m^3/(mol*s)'), n=-4.68812, Ea=(118.209,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Multiplied by reaction path degeneracy 2.0 Ea raised from 111.6 to 118.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.68
S298 (cal/mol*K) = -42.30
G298 (kcal/mol) = 39.29
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H2NO3(357); O2(2), H2NO3(357); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 111.6 to 118.2 kJ/mol to match endothermicity of reaction. O2(2)+NH2OJ(283)=H2NO3(357) 2.229200e+27 -4.688 28.253
1424. OH(30) + NH2OH(97) ⇔ H2O(3) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.2+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 714 OH_p23 + H3NO-2 <=> H2O + H2NO-2 in H_Abstraction/training This reaction matched rate rule [O_pri;O_rad/NonDeN] family: H_Abstraction""")
H298 (kcal/mol) = -40.54
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = -42.81
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); OH(30), H2O(3); ! Matched reaction 714 OH_p23 + H3NO-2 <=> H2O + H2NO-2 in H_Abstraction/training ! This reaction matched rate rule [O_pri;O_rad/NonDeN] ! family: H_Abstraction OH(30)+NH2OH(97)=H2O(3)+NH2OJ(283) 1.200000e+06 2.000 -0.600
1425. OH(30) + H3NO(358) ⇔ H2O(3) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.2
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-3.30536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5_H;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.90
S298 (cal/mol*K) = 81.76
G298 (kcal/mol) = -86.26
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); OH(30), H2O(3); ! Estimated using an average for rate rule [N5_H;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(30)+H3NO(358)=H2O(3)+NH2OJ(283) 3.600000e+06 2.000 -0.790
1426. HNO(354) + NNHJ(63) ⇔ N2(4) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3d/H_d_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.13
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -92.56
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); NNHJ(63), N2(4); ! Estimated using an average for rate rule [N3s_rad;N3d/H_d_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+NNHJ(63)=N2(4)+NH2OJ(283) 9.200000e+05 1.940 -1.150
1428. NOHJJ(64) + HNO(354) ⇔ NO(5) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -63.94
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -63.87
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); NOHJJ(64), NO(5); ! Estimated using an average for rate rule [N3s_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation NOHJJ(64)+HNO(354)=NO(5)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1429. HNO(65) + HNO(354) ⇔ NO(5) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.7+7.8+8.0
Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -37.01
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -37.66
! Template reaction: H_Abstraction ! Flux pairs: HNO(65), NO(5); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HNO(65)+HNO(354)=NO(5)+NH2OJ(283) 4.500000e+11 0.720 0.660
1430. NO(5) + NH2OJ(283) ⇔ S(359) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.2+4.3+4.3
Arrhenius(A=(2.63e+08,'m^3/(mol*s)'), n=-1.1, Ea=(18.3483,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O Ea raised from 16.6 to 18.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.24
S298 (cal/mol*K) = -46.21
G298 (kcal/mol) = 17.01
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(359); NO(5), S(359); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O ! Ea raised from 16.6 to 18.3 kJ/mol to match endothermicity of reaction. NO(5)+NH2OJ(283)=S(359) 2.630000e+14 -1.100 4.385
1431. NH2(34) + NH2OH(97) ⇔ NH2OJ(283) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.9+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 716 NH2_p23 + H3NO-2 <=> NH3_r + H2NO-2 in H_Abstraction/training This reaction matched rate rule [NH3;O_rad/NonDeN] family: H_Abstraction""")
H298 (kcal/mol) = -29.24
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -31.01
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); NH2(34), NH3(6); ! Matched reaction 716 NH2_p23 + H3NO-2 <=> NH3_r + H2NO-2 in H_Abstraction/training ! This reaction matched rate rule [NH3;O_rad/NonDeN] ! family: H_Abstraction NH2(34)+NH2OH(97)=NH2OJ(283)+NH3(6) 9.200000e+05 1.940 1.890
1432. NH2(34) + H3NO(358) ⇔ NH2OJ(283) + NH3(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.7
Arrhenius(A=(2.76e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5_H;NH2_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -50.59
S298 (cal/mol*K) = 80.11
G298 (kcal/mol) = -74.47
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NH2(34), NH3(6); ! Estimated using an average for rate rule [N5_H;NH2_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NH2(34)+H3NO(358)=NH2OJ(283)+NH3(6) 2.760000e+06 1.940 0.870
1433. HNO(354) + NNOH(67) ⇔ N2O(7) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = -71.00
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); NNOH(67), N2O(7); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+NNOH(67)=N2O(7)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1434. HNO(354) + ONHN(68) ⇔ N2O(7) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -87.94
S298 (cal/mol*K) = -1.42
G298 (kcal/mol) = -87.52
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+ONHN(68)=N2O(7)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1435. HNO(354) + HNNO(69) ⇔ N2O(7) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;NH_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.74
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -62.89
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;NH_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNNO(69)=N2O(7)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1437. HNO(354) + HNO3(162) ⇔ ONOOJ(59) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -47.21
S298 (cal/mol*K) = 6.35
G298 (kcal/mol) = -49.10
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HNO3(162), ONOOJ(59); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNO3(162)=ONOOJ(59)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1438. HNO(354) + HNO3(163) ⇔ ONOOJ(59) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -53.94
S298 (cal/mol*K) = 6.48
G298 (kcal/mol) = -55.87
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+HNO3(163)=ONOOJ(59)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1439. ONOOJ(59) + NH2OJ(283) ⇔ HNO(354) + ONOOH(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.9+4.9+5.5
Arrhenius(A=(0.0103229,'m^3/(mol*s)'), n=2.52242, Ea=(32.8831,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.56
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -0.61
! Template reaction: H_Abstraction ! Flux pairs: ONOOJ(59), ONOOH(148); NH2OJ(283), HNO(354); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ONOOJ(59)+NH2OJ(283)=HNO(354)+ONOOH(148) 1.032286e+04 2.522 7.859
1440. ONOOJ(59) + NH2OJ(283) ⇔ HNO(65) + HNO3(164) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.1+5.7
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.6832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5_rad;N3s/H2_s_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 33.5 to 38.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.02
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 19.24
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); ONOOJ(59), HNO3(164); ! Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5_rad;N3s/H2_s_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 33.5 to 38.7 kJ/mol to match endothermicity of reaction. ONOOJ(59)+NH2OJ(283)=HNO(65)+HNO3(164) 3.200000e+06 1.870 9.245
1441. HNO(354) + HNO3(164) ⇔ ONOOJ(59) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.63
S298 (cal/mol*K) = 33.70
G298 (kcal/mol) = -42.68
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); HNO(354), NH2OJ(283); ! Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc/H/NonDeOO;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(354)+HNO3(164)=ONOOJ(59)+NH2OJ(283) 1.700000e+08 1.500 2.360
1442. HNO(354) + HN2O2(168) ⇔ N2O2(70) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = 5.53
G298 (kcal/mol) = -24.29
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HN2O2(168), N2O2(70); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O2(168)=N2O2(70)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1443. HNO(354) + HN2O2(169) ⇔ N2O2(70) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -30.18
S298 (cal/mol*K) = 2.85
G298 (kcal/mol) = -31.03
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O2(169)=N2O2(70)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1444. HNO(354) + H2NO2(192) ⇔ HONO(124) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.71
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -52.11
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2NO2(192), HONO(124); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+H2NO2(192)=HONO(124)+NH2OJ(283) 3.600000e+06 1.940 -1.150
1445. HNO(354) + H2NO2(193) ⇔ HONO(124) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.44
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -58.87
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+H2NO2(193)=HONO(124)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1446. NO2(26) + NH2OH(97) ⇔ HONO(124) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6-0.2+1.9+3.1
Arrhenius(A=(6.99e-08,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.38
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = -3.08
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); NO2(26), HONO(124); ! Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NO2(26)+NH2OH(97)=HONO(124)+NH2OJ(283) 6.990000e-02 3.750 19.545
1447. HONO(124) + NH2OJ(283) ⇔ S(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-5.9-2.1-0.1
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(206.05,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Ea raised from 201.7 to 206.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.21
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = 61.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(360); HONO(124), S(360); ! Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] ! Euclidian distance = 3.1622776601683795 ! family: R_Addition_MultipleBond ! Ea raised from 201.7 to 206.0 kJ/mol to match endothermicity of reaction. HONO(124)+NH2OJ(283)=S(360) 8.488080e+06 1.319 49.247
1448. HONO(124) + NH2OJ(283) ⇔ S(281) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1-1.4+0.9+2.1
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(120.597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [N3d-NonDe_Od;OJ-Ns] Euclidian distance = 4.123105625617661 family: R_Addition_MultipleBond Ea raised from 116.1 to 120.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.75
S298 (cal/mol*K) = -44.92
G298 (kcal/mol) = 41.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(281); HONO(124), S(281); ! Estimated using template [R_R;OJ-NonDe] for rate rule [N3d-NonDe_Od;OJ-Ns] ! Euclidian distance = 4.123105625617661 ! family: R_Addition_MultipleBond ! Ea raised from 116.1 to 120.6 kJ/mol to match endothermicity of reaction. HONO(124)+NH2OJ(283)=S(281) 8.488080e+06 1.319 28.823
1449. NO2(26) + H3NO(358) ⇔ HONO(124) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.7+5.5
Arrhenius(A=(1.01744e-06,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.74
S298 (cal/mol*K) = 83.22
G298 (kcal/mol) = -46.54
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NO2(26), HONO(124); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction NO2(26)+H3NO(358)=HONO(124)+NH2OJ(283) 1.017438e+00 3.755 8.482
1450. HONO(124) + NH2OJ(283) ⇔ S(361) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5-1.9+1.5+3.2
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(172.157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Ea raised from 166.3 to 172.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.74
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = 53.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(361); HONO(124), S(361); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond ! Ea raised from 166.3 to 172.2 kJ/mol to match endothermicity of reaction. HONO(124)+NH2OJ(283)=S(361) 1.169966e+07 2.021 41.147
1451. HONO(124) + NH2OJ(283) ⇔ S(362) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0-2.3-1.0-0.6
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(155.875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Ea raised from 150.3 to 155.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.92
S298 (cal/mol*K) = -47.03
G298 (kcal/mol) = 49.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(362); HONO(124), S(362); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-NonDe_Od;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond ! Ea raised from 150.3 to 155.9 kJ/mol to match endothermicity of reaction. HONO(124)+NH2OJ(283)=S(362) 9.884968e+35 -8.040 37.255
1453. O(27) + NH2OH(97) ⇔ OH(30) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 713 H3NO-2 + O_rad <=> HO + H2NO-2 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;O_rad/NonDeN] family: H_Abstraction""")
H298 (kcal/mol) = -24.58
S298 (cal/mol*K) = 11.96
G298 (kcal/mol) = -28.15
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); O(27), OH(30); ! Matched reaction 713 H3NO-2 + O_rad <=> HO + H2NO-2 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;O_rad/NonDeN] ! family: H_Abstraction O(27)+NH2OH(97)=OH(30)+NH2OJ(283) 1.700000e+08 1.500 24.760
1454. OH(30) + NH2OJ(283) ⇔ H3NO2(211) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.0+6.9
Arrhenius(A=(1.32408e+08,'m^3/(mol*s)'), n=-0.361164, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N""")
H298 (kcal/mol) = -22.23
S298 (cal/mol*K) = -41.92
G298 (kcal/mol) = -9.74
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H3NO2(211); OH(30), H3NO2(211); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N OH(30)+NH2OJ(283)=H3NO2(211) 1.324080e+14 -0.361 0.000
1455. O(27) + H3NO(358) ⇔ OH(30) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5_H;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = 86.10
G298 (kcal/mol) = -71.60
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); O(27), OH(30); ! Estimated using an average for rate rule [N5_H;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction O(27)+H3NO(358)=OH(30)+NH2OJ(283) 5.100000e+08 1.500 2.360
1456. OH(30) + NH2OJ(283) ⇔ HNO(354) + H2O(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [N5sc_radH;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -31.73
! Template reaction: H_Abstraction ! Flux pairs: OH(30), H2O(3); NH2OJ(283), HNO(354); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [N5sc_radH;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(30)+NH2OJ(283)=HNO(354)+H2O(3) 6.000000e+13 0.000 0.000
1457. OH(30) + NH2OJ(283) ⇔ H3NO2(363) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(6.74236e+06,'m^3/(mol*s)'), n=0.142499, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0607054911525, var=1.94482475529, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R""")
H298 (kcal/mol) = -33.36
S298 (cal/mol*K) = -43.74
G298 (kcal/mol) = -20.33
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H3NO2(363); OH(30), H3NO2(363); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R OH(30)+NH2OJ(283)=H3NO2(363) 6.742360e+12 0.142 0.000
1459. HNO(354) + HNO2(221) ⇔ NO2(26) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.86
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -53.22
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HNO2(221), NO2(26); ! Estimated using an average for rate rule [N3s_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNO2(221)=NO2(26)+NH2OJ(283) 1.800000e+06 1.940 -1.150 DUPLICATE
1460. NO2(26) + NH2OJ(283) ⇔ S(364) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.7
Arrhenius(A=(122000,'m^3/(mol*s)'), n=0.2, Ea=(0.0917447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O""")
H298 (kcal/mol) = -6.55
S298 (cal/mol*K) = -46.51
G298 (kcal/mol) = 7.31
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(364); NO2(26), S(364); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O NO2(26)+NH2OJ(283)=S(364) 1.220000e+11 0.200 0.022
1461. HNO(354) + HNO2(191) ⇔ NO2(26) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+6.9
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: HNO2(191), NO2(26); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HNO(354)+HNO2(191)=NO2(26)+NH2OJ(283) 1.700000e+08 1.500 2.360
1462. NO2(26) + NH2OJ(283) ⇔ S(365) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.0+4.9+4.7
Arrhenius(A=(2.63e+08,'m^3/(mol*s)'), n=-1.1, Ea=(1.96081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O""")
H298 (kcal/mol) = -4.27
S298 (cal/mol*K) = -48.73
G298 (kcal/mol) = 10.25
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(365); NO2(26), S(365); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O NO2(26)+NH2OJ(283)=S(365) 2.630000e+14 -1.100 0.469
1464. HNO(354) + HNO2(190) ⇔ NO2(26) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -82.63
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -83.06
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNO2(190)=NO2(26)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1465. NO2(26) + NH2OJ(283) ⇔ S(366) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-6.0-2.0-0.0
Arrhenius(A=(16.9762,'m^3/(mol*s)'), n=1.31929, Ea=(214.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 210.7 to 214.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.37
S298 (cal/mol*K) = -42.54
G298 (kcal/mol) = 63.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(366); NO2(26), S(366); ! Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 210.7 to 214.3 kJ/mol to match endothermicity of reaction. NO2(26)+NH2OJ(283)=S(366) 1.697616e+07 1.319 51.222
1466. NO2(26) + NH2OJ(283) ⇔ S(367) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0-1.8+0.6+1.9
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(128.859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [N3d_Od;OJ-Ns] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Ea raised from 125.1 to 128.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.90
S298 (cal/mol*K) = -42.83
G298 (kcal/mol) = 42.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(367); NO2(26), S(367); ! Estimated using template [R_R;OJ-NonDe] for rate rule [N3d_Od;OJ-Ns] ! Euclidian distance = 3.1622776601683795 ! family: R_Addition_MultipleBond ! Ea raised from 125.1 to 128.9 kJ/mol to match endothermicity of reaction. NO2(26)+NH2OJ(283)=S(367) 8.488080e+06 1.319 30.798
1467. NO2(26) + NH2OJ(283) ⇔ S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+4.8+5.3
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(46.3728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Multiplied by reaction path degeneracy 2.0 Ea raised from 44.3 to 46.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.32
S298 (cal/mol*K) = -45.75
G298 (kcal/mol) = 23.95
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(273); NO2(26), S(273); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 44.3 to 46.4 kJ/mol to match endothermicity of reaction. NO2(26)+NH2OJ(283)=S(273) 2.129540e+11 0.348 11.083
1468. HNO(354) + HONO(124) ⇔ NO2(26) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -7.02
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -8.00
! Template reaction: H_Abstraction ! Flux pairs: HONO(124), NO2(26); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HNO(354)+HONO(124)=NO2(26)+NH2OJ(283) 1.700000e+08 1.500 24.760
1469. NO2(26) + NH2OJ(283) ⇔ S(368) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0-2.0+1.5+3.3
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(180.419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 175.3 to 180.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.89
S298 (cal/mol*K) = -42.54
G298 (kcal/mol) = 54.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(368); NO2(26), S(368); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 175.3 to 180.4 kJ/mol to match endothermicity of reaction. NO2(26)+NH2OJ(283)=S(368) 2.339932e+07 2.021 43.121
1470. NO2(26) + NH2OJ(283) ⇔ S(369) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-2.7-1.3-0.8
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(164.138,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d_Od;NJ] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Ea raised from 159.3 to 164.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.07
S298 (cal/mol*K) = -43.56
G298 (kcal/mol) = 51.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(369); NO2(26), S(369); ! Estimated using template [N3d_R;YJ] for rate rule [N3d_Od;NJ] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond ! Ea raised from 159.3 to 164.1 kJ/mol to match endothermicity of reaction. NO2(26)+NH2OJ(283)=S(369) 9.884968e+35 -8.040 39.230
1471. NO2(26) + NH2OJ(283) ⇔ S(370) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+5.9
Arrhenius(A=(244000,'m^3/(mol*s)'), n=0.2, Ea=(3.83802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -1.82
S298 (cal/mol*K) = -46.64
G298 (kcal/mol) = 12.07
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(370); NO2(26), S(370); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O ! Multiplied by reaction path degeneracy 2.0 NO2(26)+NH2OJ(283)=S(370) 2.440000e+11 0.200 0.917
1472. HNO(354) + HNO2(221) ⇔ NO2(26) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.86
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -53.22
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HNO2(221), NO2(26); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNO2(221)=NO2(26)+NH2OJ(283) 1.800000e+06 1.940 -1.150 DUPLICATE
1473. HNO(354) + HN2O3(194) ⇔ ONONO(153) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -42.50
S298 (cal/mol*K) = 0.29
G298 (kcal/mol) = -42.59
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HN2O3(194), ONONO(153); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O3(194)=ONONO(153)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1474. HNO(354) + HN2O3(231) ⇔ ONONO(153) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -49.23
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -49.36
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+HN2O3(231)=ONONO(153)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1475. HNO(354) + HN2O3(195) ⇔ NO2NO(222) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -40.25
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -41.36
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HN2O3(195), NO2NO(222); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O3(195)=NO2NO(222)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1476. HNO(354) + HN2O3(239) ⇔ NO2NO(222) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -38.19
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -38.89
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O3(239)=NO2NO(222)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1477. HNO(354) + HN2O3(240) ⇔ NO2NO(222) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = -85.73
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+HN2O3(240)=NO2NO(222)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1478. HNO(354) + HN2O3(241) ⇔ NO2NO(222) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -42.55
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;N3H_s_Rrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HN2O3(241)=NO2NO(222)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1479. HNO(354) + H2NO3(202) ⇔ ONOOH(148) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -47.19
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -48.96
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2NO3(202), ONOOH(148); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+H2NO3(202)=ONOOH(148)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1480. HNO(354) + H2NO3(246) ⇔ ONOOH(148) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -53.92
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -55.72
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+H2NO3(246)=ONOOH(148)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1481. ONOOJ(59) + NH2OH(97) ⇔ ONOOH(148) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.8+4.4+5.3
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -9.96
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = -11.70
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); ONOOJ(59), ONOOH(148); ! From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction ONOOJ(59)+NH2OH(97)=ONOOH(148)+NH2OJ(283) 1.400000e+04 2.690 15.620
1482. ONOOJ(59) + H3NO(358) ⇔ ONOOH(148) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.1+5.7
Arrhenius(A=(0.115947,'m^3/(mol*s)'), n=2.31996, Ea=(38.3266,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/NonDeO] for rate rule [N5_H;O_rad/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -31.32
S298 (cal/mol*K) = 79.98
G298 (kcal/mol) = -55.15
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); ONOOJ(59), ONOOH(148); ! Estimated using template [X_H;O_rad/NonDeO] for rate rule [N5_H;O_rad/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction ONOOJ(59)+H3NO(358)=ONOOH(148)+NH2OJ(283) 1.159467e+05 2.320 9.160
1483. HNO(354) + H2NO3(203) ⇔ NO2OH(227) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = -52.58
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2NO3(203), NO2OH(227); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+H2NO3(203)=NO2OH(227)+NH2OJ(283) 3.600000e+06 1.940 -1.150
1484. HNO(354) + H2NO3(257) ⇔ NO2OH(227) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -87.41
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -87.89
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+H2NO3(257)=NO2OH(227)+NH2OJ(283) 9.099451e+05 1.940 -1.150
1485. NO3J(252) + NH2OH(97) ⇔ NO2OH(227) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4-0.0+2.1+3.3
Arrhenius(A=(1.0485e-07,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.98
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -27.27
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); NO3J(252), NO2OH(227); ! Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO3J(252)+NH2OH(97)=NO2OH(227)+NH2OJ(283) 1.048500e-01 3.750 19.545
1486. NO3J(252) + H3NO(358) ⇔ NO2OH(227) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.6+4.9+5.7
Arrhenius(A=(1.52616e-06,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 9.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.34
S298 (cal/mol*K) = 81.83
G298 (kcal/mol) = -70.72
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NO3J(252), NO2OH(227); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 9.0 ! family: H_Abstraction NO3J(252)+H3NO(358)=NO2OH(227)+NH2OJ(283) 1.526157e+00 3.755 8.482
1488. NH(36) + NH2OH(97) ⇔ NH2(34) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeN;Y_1centerbirad] for rate rule [O/H/NonDeN;NH_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = 9.74
G298 (kcal/mol) = -18.07
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); NH(36), NH2(34); ! Estimated using template [O/H/NonDeN;Y_1centerbirad] for rate rule [O/H/NonDeN;NH_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction NH(36)+NH2OH(97)=NH2(34)+NH2OJ(283) 1.700000e+08 1.500 24.760
1489. NH2(34) + NH2OJ(283) ⇔ NON(371) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -30.15
S298 (cal/mol*K) = -46.19
G298 (kcal/mol) = -16.39
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), NON(371); NH2(34), NON(371); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C NH2(34)+NH2OJ(283)=NON(371) 9.291490e+12 -0.300 0.000
1490. NH(36) + H3NO(358) ⇔ NH2(34) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.8+6.6+7.1
Arrhenius(A=(1593.33,'m^3/(mol*s)'), n=1.44, Ea=(33.1522,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;NH_triplet] + [N5_H;Y_1centerbirad] for rate rule [N5_H;NH_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.52
S298 (cal/mol*K) = 83.89
G298 (kcal/mol) = -61.52
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NH(36), NH2(34); ! Estimated using average of templates [X_H;NH_triplet] + [N5_H;Y_1centerbirad] for rate rule [N5_H;NH_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NH(36)+H3NO(358)=NH2(34)+NH2OJ(283) 1.593329e+09 1.440 7.924
1491. HNO(354) + NH3(6) ⇔ NH2(34) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.9+3.1+4.3
Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(91.3765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""From training reaction 3079 used for NH3;Y_1centerbirad Exact match found for rate rule [NH3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 21.84
S298 (cal/mol*K) = 6.41
G298 (kcal/mol) = 19.93
! Template reaction: H_Abstraction ! Flux pairs: NH3(6), NH2(34); HNO(354), NH2OJ(283); ! From training reaction 3079 used for NH3;Y_1centerbirad ! Exact match found for rate rule [NH3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HNO(354)+NH3(6)=NH2(34)+NH2OJ(283) 7.140000e+00 3.590 21.840
1492. NH2(34) + NH2OJ(283) ⇔ H4N2O(372) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C""")
H298 (kcal/mol) = -30.83
S298 (cal/mol*K) = -49.76
G298 (kcal/mol) = -16.00
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H4N2O(372); NH2(34), H4N2O(372); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C NH2(34)+NH2OJ(283)=H4N2O(372) 9.291490e+12 -0.300 0.000
1493. NH2OJ(283) + H2NO2(270) ⇔ HNO(65) + H3NO2(211) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 103 used for O_rad/NonDeO;N3s/H2_s_Orad Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.01
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -22.64
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); H2NO2(270), H3NO2(211); ! From training reaction 103 used for O_rad/NonDeO;N3s/H2_s_Orad ! Exact match found for rate rule [O_rad/NonDeO;N3s/H2_s_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2OJ(283)+H2NO2(270)=HNO(65)+H3NO2(211) 5.800000e+04 2.690 -1.600
1494. HNOO(284) + NH2OH(97) ⇔ NH2OJ(283) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.7+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(11.6524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -20.98
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -22.83
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); HNOO(284), H2NO2(270); ! Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNOO(284)+NH2OH(97)=NH2OJ(283)+H2NO2(270) 9.200000e+05 1.940 2.785
1495. NH2OJ(283) + H2NO2(270) ⇔ NOOON(373) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.1
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(3.15646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R""")
H298 (kcal/mol) = -7.36
S298 (cal/mol*K) = -51.88
G298 (kcal/mol) = 8.10
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), NOOON(373); H2NO2(270), NOOON(373); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R NH2OJ(283)+H2NO2(270)=NOOON(373) 1.064770e+11 0.348 0.754
1496. HNOO(284) + H3NO(358) ⇔ NH2OJ(283) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.7
Arrhenius(A=(2.76,'m^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.34
S298 (cal/mol*K) = 80.37
G298 (kcal/mol) = -66.29
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); HNOO(284), H2NO2(270); ! Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HNOO(284)+H3NO(358)=NH2OJ(283)+H2NO2(270) 2.760000e+06 1.940 0.870
1497. HNO(354) + H3NO2(211) ⇔ NH2OJ(283) + H2NO2(270) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -0.80
! Template reaction: H_Abstraction ! Flux pairs: H3NO2(211), H2NO2(270); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HNO(354)+H3NO2(211)=NH2OJ(283)+H2NO2(270) 8.700000e+12 0.000 4.750
1498. NH2OJ(283) + H2NO2(270) ⇔ S(374) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.7
Arrhenius(A=(122000,'m^3/(mol*s)'), n=0.2, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O""")
H298 (kcal/mol) = -11.99
S298 (cal/mol*K) = -53.04
G298 (kcal/mol) = 3.81
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(374); H2NO2(270), S(374); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O NH2OJ(283)+H2NO2(270)=S(374) 1.220000e+11 0.200 0.000
1499. HNO(354) + H3N2O(294) ⇔ NH2OJ(283) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -51.34
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -52.08
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H3N2O(294), NH2NO(121); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+H3N2O(294)=NH2OJ(283)+NH2NO(121) 1.800000e+06 1.940 -1.150
1500. HNO(354) + H3N2O(295) ⇔ NH2OJ(283) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -50.28
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -50.70
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+H3N2O(295)=NH2OJ(283)+NH2NO(121) 9.099451e+05 1.940 -1.150
1501. HNNO(69) + NH2OH(97) ⇔ NH2OJ(283) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.7+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(11.6524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = -6.49
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); HNNO(69), NH2NO(121); ! Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNNO(69)+NH2OH(97)=NH2OJ(283)+NH2NO(121) 9.200000e+05 1.940 2.785
1502. HNNO(69) + H3NO(358) ⇔ NH2OJ(283) + NH2NO(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.7
Arrhenius(A=(2.76,'m^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.38
S298 (cal/mol*K) = 82.43
G298 (kcal/mol) = -49.94
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); HNNO(69), NH2NO(121); ! Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HNNO(69)+H3NO(358)=NH2OJ(283)+NH2NO(121) 2.760000e+06 1.940 0.870
1503. HNO(354) + H3N2O(296) ⇔ NH2OJ(283) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(2.72984,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -94.58
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H3N2O(296), NH2NO(121); ! Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HNO(354)+H3N2O(296)=NH2OJ(283)+NH2NO(121) 2.729835e+06 1.940 -1.150
1504. HNO(354) + H3N2O(317) ⇔ NH2OJ(283) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -56.81
S298 (cal/mol*K) = 4.39
G298 (kcal/mol) = -58.12
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H3N2O(317), HNNOH(290); ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+H3N2O(317)=NH2OJ(283)+HNNOH(290) 9.099451e+05 1.940 -1.150
1505. HNO(354) + H3N2O(294) ⇔ NH2OJ(283) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.81
S298 (cal/mol*K) = 3.98
G298 (kcal/mol) = -52.00
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+H3N2O(294)=NH2OJ(283)+HNNOH(290) 9.200000e+05 1.940 -1.150
1506. HNNO(69) + NH2OH(97) ⇔ NH2OJ(283) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9-0.5+1.6+2.8
Arrhenius(A=(3.495e-08,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = 9.78
G298 (kcal/mol) = -6.41
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); HNNO(69), HNNOH(290); ! Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HNNO(69)+NH2OH(97)=NH2OJ(283)+HNNOH(290) 3.495000e-02 3.750 19.545
1507. NNOH(67) + NH2OH(97) ⇔ NH2OJ(283) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.9+6.2
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeN;N3_rad] for rate rule [O/H/NonDeN;N3d_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.63
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -14.52
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); NNOH(67), HNNOH(290); ! Estimated using template [O/H/NonDeN;N3_rad] for rate rule [O/H/NonDeN;N3d_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction NNOH(67)+NH2OH(97)=NH2OJ(283)+HNNOH(290) 9.200000e+05 1.940 1.890
1508. HNNO(69) + H3NO(358) ⇔ NH2OJ(283) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.4+5.2
Arrhenius(A=(5.08719e-07,'m^3/(mol*s)'), n=3.755, Ea=(35.4871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.85
S298 (cal/mol*K) = 83.93
G298 (kcal/mol) = -49.86
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); HNNO(69), HNNOH(290); ! Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5_H;O_rad/OneDeN] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HNNO(69)+H3NO(358)=NH2OJ(283)+HNNOH(290) 5.087190e-01 3.755 8.482
1509. NNOH(67) + H3NO(358) ⇔ NH2OJ(283) + HNNOH(290) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.3+6.0+6.5
Arrhenius(A=(6.63193,'m^3/(mol*s)'), n=1.88187, Ea=(21.6829,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;N3d_rad] + [N5_H;N3_rad] for rate rule [N5_H;N3d_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = 80.48
G298 (kcal/mol) = -57.97
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NNOH(67), HNNOH(290); ! Estimated using average of templates [X_H;N3d_rad] + [N5_H;N3_rad] for rate rule [N5_H;N3d_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NNOH(67)+H3NO(358)=NH2OJ(283)+HNNOH(290) 6.631935e+06 1.882 5.182
1510. NNHJ(63) + NH2OJ(283) ⇔ HNO(65) + HNNH(104) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad/N;N3s/H2_s_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = 0.29
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); NNHJ(63), HNNH(104); ! Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad/N;N3s/H2_s_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNHJ(63)+NH2OJ(283)=HNO(65)+HNNH(104) 3.600000e+06 1.940 -1.150
1511. NNHJ(63) + NH2OJ(283) ⇔ N2(4) + NH2OH(97) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_sec_rad;N3d/H_d_Nrad] for rate rule [O_rad/NonDeN;N3d/H_d_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -85.73
S298 (cal/mol*K) = -14.29
G298 (kcal/mol) = -81.47
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); NH2OJ(283), NH2OH(97); ! Estimated using template [O_sec_rad;N3d/H_d_Nrad] for rate rule [O_rad/NonDeN;N3d/H_d_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NNHJ(63)+NH2OJ(283)=N2(4)+NH2OH(97) 1.400000e+04 2.690 -1.600
1512. HNO(354) + H2N2(330) ⇔ NNHJ(63) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Nbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -63.53
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2N2(330), NNHJ(63); ! Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+H2N2(330)=NNHJ(63)+NH2OJ(283) 3.600000e+06 1.940 -1.150
1513. NNHJ(63) + NH2OJ(283) ⇔ N2(4) + H3NO(358) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.8+7.0
Arrhenius(A=(3.1973,'m^3/(mol*s)'), n=1.93833, Ea=(-4.81857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5s_rad;N3d/H_d_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.37
S298 (cal/mol*K) = -88.43
G298 (kcal/mol) = -38.02
! Template reaction: Disproportionation ! Flux pairs: NNHJ(63), N2(4); NH2OJ(283), H3NO(358); ! Estimated using template [Y_rad;N3d/H_d_Nrad] for rate rule [N5s_rad;N3d/H_d_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NNHJ(63)+NH2OJ(283)=N2(4)+H3NO(358) 3.197301e+06 1.938 -1.152
1514. HNO(354) + HNNH(104) ⇔ NNHJ(63) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.0+7.3
Arrhenius(A=(56.285,'m^3/(mol*s)'), n=1.75, Ea=(8.14417,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.54
S298 (cal/mol*K) = 7.37
G298 (kcal/mol) = -23.73
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNO(354)+HNNH(104)=NNHJ(63)+NH2OJ(283) 5.628499e+07 1.750 1.947
1515. NNHJ(63) + NH2OJ(283) ⇔ HNO(65) + H2N2(332) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+1.5+3.3+4.4
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(88.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5_rad;N3s/H2_s_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 87.7 to 88.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.95
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = 24.33
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); NNHJ(63), H2N2(332); ! Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5_rad;N3s/H2_s_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 87.7 to 88.9 kJ/mol to match endothermicity of reaction. NNHJ(63)+NH2OJ(283)=HNO(65)+H2N2(332) 3.200000e+06 1.870 21.259
1516. HNO(354) + H2N2(331) ⇔ NNHJ(63) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N3s_rad;NH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -65.47
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -66.07
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2N2(331), NNHJ(63); ! Estimated using an average for rate rule [N3s_rad;NH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+H2N2(331)=NNHJ(63)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1517. N2(T)(327) + NH2OH(97) ⇔ NNHJ(63) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -86.49
S298 (cal/mol*K) = 11.79
G298 (kcal/mol) = -90.01
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction N2(T)(327)+NH2OH(97)=NNHJ(63)+NH2OJ(283) 1.700000e+08 1.500 24.760
1518. N2(T)(327) + H3NO(358) ⇔ NNHJ(63) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(510,'m^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N5_H;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -107.85
S298 (cal/mol*K) = 85.94
G298 (kcal/mol) = -133.46
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); N2(T)(327), NNHJ(63); ! Estimated using an average for rate rule [N5_H;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction N2(T)(327)+H3NO(358)=NNHJ(63)+NH2OJ(283) 5.100000e+08 1.500 2.360
1519. HNO(354) + H2N2(332) ⇔ NNHJ(63) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.2
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.57
S298 (cal/mol*K) = 7.38
G298 (kcal/mol) = -47.77
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HNO(354)+H2N2(332)=NNHJ(63)+NH2OJ(283) 3.400000e+08 1.500 2.360
1520. H(29) + NH2OJ(283) ⇔ HNO(65) + H2(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.1+7.5+7.8
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 98 H + H2NO <=> H2 + HNO-2 in Disproportionation/training This reaction matched rate rule [H_rad;N3s/H2_s_Orad] family: Disproportionation""")
H298 (kcal/mol) = -43.20
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -41.41
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); H(29), H2(8); ! Matched reaction 98 H + H2NO <=> H2 + HNO-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;N3s/H2_s_Orad] ! family: Disproportionation H(29)+NH2OJ(283)=HNO(65)+H2(8) 9.600000e+08 1.500 1.560
1521. H(29) + NH2OJ(283) ⇔ NH2OH(97) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.61215e+06,'m^3/(mol*s)'), n=0.325758, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O""")
H298 (kcal/mol) = -78.22
S298 (cal/mol*K) = -33.91
G298 (kcal/mol) = -68.12
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), NH2OH(97); H(29), NH2OH(97); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O H(29)+NH2OJ(283)=NH2OH(97) 2.612150e+12 0.326 0.000
1522. H(29) + NH2OJ(283) ⇔ HNO(354) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.6+7.1
Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;H_rad] for rate rule [N5sc_radH;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -17.97
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); NH2OJ(283), HNO(354); ! Estimated using template [Xrad_H;H_rad] for rate rule [N5sc_radH;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(29)+NH2OJ(283)=HNO(354)+H2(8) 9.600000e+08 1.500 7.940
1523. H(29) + NH2OJ(283) ⇔ H3NO(358) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.27792e+06,'m^3/(mol*s)'), n=0.315465, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.200606974831, var=0.612647101718, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO""")
H298 (kcal/mol) = -56.86
S298 (cal/mol*K) = -108.06
G298 (kcal/mol) = -24.66
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H3NO(358); H(29), H3NO(358); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO H(29)+NH2OJ(283)=H3NO(358) 7.277920e+12 0.315 0.000
1524. HO2(57) + NH2OJ(283) ⇔ HNO(65) + HOOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 103 HO2-2 + H2NO <=> H2O2 + HNO-2 in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;N3s/H2_s_Orad] family: Disproportionation""")
H298 (kcal/mol) = -26.53
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -23.97
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); HO2(57), HOOH(98); ! Matched reaction 103 HO2-2 + H2NO <=> H2O2 + HNO-2 in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;N3s/H2_s_Orad] ! family: Disproportionation HO2(57)+NH2OJ(283)=HNO(65)+HOOH(98) 5.800000e+04 2.690 -1.600
1525. HO2(57) + NH2OJ(283) ⇔ O2(2) + NH2OH(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/NonDeN] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.97
S298 (cal/mol*K) = -12.15
G298 (kcal/mol) = -25.35
! Template reaction: H_Abstraction ! Flux pairs: NH2OJ(283), NH2OH(97); HO2(57), O2(2); ! Estimated using template [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/NonDeN] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(57)+NH2OJ(283)=O2(2)+NH2OH(97) 4.949747e+10 0.000 -1.637
1526. HO2(57) + NH2OJ(283) ⇔ NOOO(287) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.0+6.1
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(2.9139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R""")
H298 (kcal/mol) = -7.64
S298 (cal/mol*K) = -45.64
G298 (kcal/mol) = 5.96
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), NOOO(287); HO2(57), NOOO(287); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R HO2(57)+NH2OJ(283)=NOOO(287) 1.064770e+11 0.348 0.696
1527. O2(2) + H3NO(358) ⇔ HO2(57) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-4.3-0.3+1.8
Arrhenius(A=(622332,'m^3/(mol*s)'), n=0.569844, Ea=(226.525,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O2b] for rate rule [N5_H;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 7.61
S298 (cal/mol*K) = 86.29
G298 (kcal/mol) = -18.10
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); O2(2), HO2(57); ! Estimated using template [X_H;O2b] for rate rule [N5_H;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction O2(2)+H3NO(358)=HO2(57)+NH2OJ(283) 6.223324e+11 0.570 54.141
1528. HO2(57) + NH2OJ(283) ⇔ HNO(354) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.9+4.9+5.5
Arrhenius(A=(0.0103229,'m^3/(mol*s)'), n=2.52242, Ea=(32.8831,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.91
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -0.53
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); NH2OJ(283), HNO(354); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(57)+NH2OJ(283)=HNO(354)+HOOH(98) 1.032286e+04 2.522 7.859
1529. HO2(57) + NH2OJ(283) ⇔ H3NO3(375) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.7
Arrhenius(A=(122000,'m^3/(mol*s)'), n=0.2, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O""")
H298 (kcal/mol) = -12.27
S298 (cal/mol*K) = -48.18
G298 (kcal/mol) = 2.09
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), H3NO3(375); HO2(57), H3NO3(375); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O HO2(57)+NH2OJ(283)=H3NO3(375) 1.220000e+11 0.200 0.000
1530. HNO(354) + S(275) ⇔ NH2OJ(283) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -48.58
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -49.79
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); S(275), S(147); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+S(275)=NH2OJ(283)+S(147) 1.800000e+06 1.940 -1.150
1531. HNO(354) + S(225) ⇔ NH2OJ(283) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -55.31
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -56.15
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3H_s_Rrad] for rate rule [N3s_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNO(354)+S(225)=NH2OJ(283)+S(147) 9.099451e+05 1.940 -1.150
1532. HN2O2(350) + NH2OH(97) ⇔ NH2OJ(283) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.7+6.1
Arrhenius(A=(0.92,'m^3/(mol*s)'), n=1.94, Ea=(11.6524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = -9.87
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); HN2O2(350), S(147); ! Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction HN2O2(350)+NH2OH(97)=NH2OJ(283)+S(147) 9.200000e+05 1.940 2.785
1533. HN2O2(350) + H3NO(358) ⇔ NH2OJ(283) + S(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.7
Arrhenius(A=(2.76,'m^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.15
S298 (cal/mol*K) = 81.14
G298 (kcal/mol) = -53.32
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); HN2O2(350), S(147); ! Estimated using template [N5_H;N3s_rad] for rate rule [N5_H;N3s_rad_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HN2O2(350)+H3NO(358)=NH2OJ(283)+S(147) 2.760000e+06 1.940 0.870
1534. NH2OJ(283) + NH2OJ(283) ⇔ HNO(65) + NH2OH(97) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_sec_rad;N3s/H2_s_Orad] for rate rule [O_rad/NonDeN;N3s/H2_s_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.22
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = -12.36
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); NH2OJ(283), NH2OH(97); ! Estimated using template [O_sec_rad;N3s/H2_s_Orad] for rate rule [O_rad/NonDeN;N3s/H2_s_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2OJ(283)+NH2OJ(283)=HNO(65)+NH2OH(97) 5.800000e+04 2.690 -1.600
1535. NH2OJ(283) + NH2OJ(283) ⇔ NOON(288) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.3+4.9+5.2
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(27.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Ea raised from 27.6 to 27.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.33
S298 (cal/mol*K) = -56.38
G298 (kcal/mol) = 22.13
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), NOON(288); NH2OJ(283), NOON(288); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Ea raised from 27.6 to 27.7 kJ/mol to match endothermicity of reaction. NH2OJ(283)+NH2OJ(283)=NOON(288) 5.323850e+10 0.348 6.630
1536. NH2OJ(283) + NH2OJ(283) ⇔ HNO(65) + H3NO(358) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.7+5.5+6.0
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(27.1315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5s_rad;N3s/H2_s_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 17.3 to 27.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.14
S298 (cal/mol*K) = -90.47
G298 (kcal/mol) = 31.10
! Template reaction: Disproportionation ! Flux pairs: NH2OJ(283), HNO(65); NH2OJ(283), H3NO(358); ! Estimated using template [Y_rad;N3s/H2_s_Orad] for rate rule [N5s_rad;N3s/H2_s_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 17.3 to 27.1 kJ/mol to match endothermicity of reaction. NH2OJ(283)+NH2OJ(283)=HNO(65)+H3NO(358) 3.200000e+06 1.870 6.485
1537. HNO(354) + NH2OH(97) ⇔ NH2OJ(283) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+1.3+3.4+4.5
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = 12.37
G298 (kcal/mol) = -11.08
! Template reaction: H_Abstraction ! Flux pairs: NH2OH(97), NH2OJ(283); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HNO(354)+NH2OH(97)=NH2OJ(283)+NH2OJ(283) 1.700000e+08 1.500 24.760
1538. NH2OJ(283) + NH2OJ(283) ⇔ S(376) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.7
Arrhenius(A=(122000,'m^3/(mol*s)'), n=0.2, Ea=(3.03307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -55.56
G298 (kcal/mol) = 14.15
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(376); NH2OJ(283), S(376); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O NH2OJ(283)+NH2OJ(283)=S(376) 1.220000e+11 0.200 0.725
1539. HNO(354) + H3NO(358) ⇔ NH2OJ(283) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(510,'m^3/(mol*s)'), n=1.5, Ea=(9.87424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N5_H;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.76
S298 (cal/mol*K) = 86.52
G298 (kcal/mol) = -54.54
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); HNO(354), NH2OJ(283); ! Estimated using an average for rate rule [N5_H;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HNO(354)+H3NO(358)=NH2OJ(283)+NH2OJ(283) 5.100000e+08 1.500 2.360
1540. NH2OJ(283) + NH2OJ(283) ⇔ S(377) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.3+3.0+3.3
Arrhenius(A=(1.315e+08,'m^3/(mol*s)'), n=-1.1, Ea=(47.2873,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O',), comment="""Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O Ea raised from 38.8 to 47.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.28
S298 (cal/mol*K) = -60.55
G298 (kcal/mol) = 27.32
! Template reaction: R_Recombination ! Flux pairs: NH2OJ(283), S(377); NH2OJ(283), S(377); ! Estimated from node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O ! Ea raised from 38.8 to 47.3 kJ/mol to match endothermicity of reaction. NH2OJ(283)+NH2OJ(283)=S(377) 1.315000e+14 -1.100 11.302
1541. X(1) + X(1) + HNO(65) ⇔ HNOXX(100) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.073, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -20.93
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -10.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), HNOXX(100); X(1), HNOXX(100); HNO(65), HNOXX(100); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HNO(65)=HNOXX(100) 7.300e-02 0.201 0.000 STICK
1542. O2(2) + HNO(65) ⇔ HNO3(378) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.3-5.1-0.6+1.7
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(240.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 235.6 to 240.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.32
S298 (cal/mol*K) = -30.43
G298 (kcal/mol) = 65.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), HNO3(378); HNO(65), HNO3(378); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 235.6 to 240.9 kJ/mol to match endothermicity of reaction. O2(2)+HNO(65)=HNO3(378) 2.339932e+07 2.021 57.568
1543. O2(2) + HNO(65) ⇔ HNO3(163) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3-0.3+0.4+0.5
Arrhenius(A=(1.97699e+30,'m^3/(mol*s)'), n=-8.04, Ea=(123.863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 119.5 to 123.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.56
S298 (cal/mol*K) = -31.74
G298 (kcal/mol) = 38.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), HNO3(163); HNO(65), HNO3(163); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 119.5 to 123.9 kJ/mol to match endothermicity of reaction. O2(2)+HNO(65)=HNO3(163) 1.976994e+36 -8.040 29.604
1544. OH(30) + HNOHJ(355) ⇔ HNO(65) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 107 HO + H2NO-3 <=> H2O + HNO-3 in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -64.56
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -63.98
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); HNOHJ(355), HNO(65); ! Matched reaction 107 HO + H2NO-3 <=> H2O + HNO-3 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Nrad] ! family: Disproportionation OH(30)+HNOHJ(355)=HNO(65)+H2O(3) 2.400000e+06 2.000 -1.190
1545. NO(5) + NOHJJ(64) ⇔ NO(5) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.46969,'m^3/(mol*s)'), n=1.97, Ea=(-4.89528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;XH_s_Rbirad] + [N3d_rad/O;XH_Rrad_birad] for rate rule [N3d_rad/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.93
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -26.21
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); NOHJJ(64), NO(5); ! Estimated using average of templates [N3_rad;XH_s_Rbirad] + [N3d_rad/O;XH_Rrad_birad] for rate rule [N3d_rad/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO(5)+NOHJJ(64)=NO(5)+HNO(65) 1.469694e+06 1.970 -1.170
1546. NO(5) + HNO(65) ⇔ HN2O2(350) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.7+4.0+4.7
Arrhenius(A=(0.000614,'m^3/(mol*s)'), n=2.756, Ea=(45.5434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond Ea raised from 41.6 to 45.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.94
S298 (cal/mol*K) = -34.29
G298 (kcal/mol) = 20.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O2(350); HNO(65), HN2O2(350); ! Estimated using template [R_R;N3J] for rate rule [Od_N3d;N3dJ_O] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond ! Ea raised from 41.6 to 45.5 kJ/mol to match endothermicity of reaction. NO(5)+HNO(65)=HN2O2(350) 6.140000e+02 2.756 10.885
1547. NO(5) + HNO(65) ⇔ HN2O2(169) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.9+4.0+3.9
Arrhenius(A=(2.46361e+13,'m^3/(mol*s)'), n=-2.642, Ea=(29.6185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;N3J] + [N3d_R;YJ] for rate rule [N3d-H_Od;N3dJ_O] Euclidian distance = 4.47213595499958 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = 2.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O2(169); HNO(65), HN2O2(169); ! Estimated using average of templates [R_R;N3J] + [N3d_R;YJ] for rate rule [N3d-H_Od;N3dJ_O] ! Euclidian distance = 4.47213595499958 ! family: R_Addition_MultipleBond NO(5)+HNO(65)=HN2O2(169) 2.463609e+19 -2.642 7.079
1548. NON(371) ⇔ HNO(65) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1-0.6+4.0+6.4
Arrhenius(A=(5.43421e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = -16.30
S298 (cal/mol*K) = 35.83
G298 (kcal/mol) = -26.98
! Template reaction: 1,3_NH3_elimination ! Flux pairs: NON(371), HNO(65); NON(371), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_NH3_elimination NON(371)=HNO(65)+NH3(6) 5.434213e+06 1.855 59.068
1549. NNO(379) ⇔ HNO(65) + NH3(6) 1,3_NH3_elimination
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-1.2+3.4+5.8
Arrhenius(A=(1.35855e+06,'s^-1'), n=1.855, Ea=(247.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [RHRNH2] Euclidian distance = 0 family: 1,3_NH3_elimination""")
H298 (kcal/mol) = 3.04
S298 (cal/mol*K) = 36.04
G298 (kcal/mol) = -7.70
! Template reaction: 1,3_NH3_elimination ! Flux pairs: NNO(379), HNO(65); NNO(379), NH3(6); ! Estimated using an average for rate rule [RHRNH2] ! Euclidian distance = 0 ! family: 1,3_NH3_elimination NNO(379)=HNO(65)+NH3(6) 1.358553e+06 1.855 59.068
1550. NH2(34) + HNOHJ(355) ⇔ HNO(65) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 109 H2N + H2NO-3 <=> H3N + HNO-3 in Disproportionation/training This reaction matched rate rule [NH2_rad;O_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -53.26
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -52.18
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); HNOHJ(355), HNO(65); ! Matched reaction 109 H2N + H2NO-3 <=> H3N + HNO-3 in Disproportionation/training ! This reaction matched rate rule [NH2_rad;O_Nrad] ! family: Disproportionation NH2(34)+HNOHJ(355)=HNO(65)+NH3(6) 1.800000e+06 1.940 -1.150
1551. NO(5) + NNOH(67) ⇔ N2O(7) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -33.34
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); NNOH(67), N2O(7); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+NNOH(67)=N2O(7)+HNO(65) 1.400000e+04 2.690 -1.610
1552. NO(5) + ONHN(68) ⇔ N2O(7) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -50.93
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -49.86
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+ONHN(68)=N2O(7)+HNO(65) 1.128682e+05 2.315 -1.380
1553. NO(5) + HNNO(69) ⇔ N2O(7) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;NH_s_Rrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -25.73
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -25.23
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;NH_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HNNO(69)=N2O(7)+HNO(65) 1.400000e+04 2.690 -1.610
1554. O2_ads(71) + HNO(65) ⇔ SX(109) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(88.5167,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 87.1 to 88.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.81
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = 28.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(109); O2_ads(71), SX(109); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 87.1 to 88.5 kJ/mol to match endothermicity of reaction. O2_ads(71)+HNO(65)=SX(109) 1.000e-01 0.000 21.156 STICK
1555. O2_ads(71) + HNO(65) ⇔ SX(110) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(150.986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 146.8 to 151.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.09
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = 46.38
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(110); O2_ads(71), SX(110); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 146.8 to 151.0 kJ/mol to match endothermicity of reaction. O2_ads(71)+HNO(65)=SX(110) 1.000e-01 0.000 36.087 STICK
1556. HNO(65) + NH2_X(35) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.69
S298 (cal/mol*K) = -27.28
G298 (kcal/mol) = -7.56
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(107); NH2_X(35), SX(107); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HNO(65)+NH2_X(35)=SX(107) 5.000e-02 0.000 17.462 STICK
1557. HNO(65) + NH2_X(35) ⇔ SX(108) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.08
S298 (cal/mol*K) = -43.10
G298 (kcal/mol) = 12.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(108); NH2_X(35), SX(108); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HNO(65)+NH2_X(35)=SX(108) 5.000e-02 0.000 17.462 STICK
1558. HX(9) + HNO(65) ⇔ H2NOX(73) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.85
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = -23.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), H2NOX(73); HX(9), H2NOX(73); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HNO(65)=H2NOX(73) 5.000e-02 0.000 17.462 STICK
1559. HX(9) + HNO(65) ⇔ H2NOX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -40.56
S298 (cal/mol*K) = -43.35
G298 (kcal/mol) = -27.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), H2NOX(103); HX(9), H2NOX(103); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HNO(65)=H2NOX(103) 5.000e-02 0.000 17.462 STICK
1560. HOX(13) + HNO(65) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -6.94
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(114); HOX(13), SX(114); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+HNO(65)=SX(114) 5.000e-02 0.000 17.462 STICK
1561. HOX(13) + HNO(65) ⇔ SX(115) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.56
S298 (cal/mol*K) = -45.29
G298 (kcal/mol) = 14.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(115); HOX(13), SX(115); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(13)+HNO(65)=SX(115) 5.000e-02 0.000 17.462 STICK
1562. NO_X(24) + HNO(65) ⇔ SX(117) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.68
S298 (cal/mol*K) = -28.23
G298 (kcal/mol) = 13.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(117); NO_X(24), SX(117); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO_X(24)+HNO(65)=SX(117) 5.000e-02 0.000 17.462 STICK
1563. NO_X(24) + HNO(65) ⇔ SX(118) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 9.18
S298 (cal/mol*K) = -41.68
G298 (kcal/mol) = 21.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(118); NO_X(24), SX(118); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO_X(24)+HNO(65)=SX(118) 5.000e-02 0.000 17.462 STICK
1564. NOX2(119) + HNO(65) ⇔ SX(138) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(93.5316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 89.9 to 93.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.49
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 32.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(138); NOX2(119), SX(138); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 89.9 to 93.5 kJ/mol to match endothermicity of reaction. NOX2(119)+HNO(65)=SX(138) 5.000e-02 0.000 22.355 STICK
1565. NOX2(119) + HNO(65) ⇔ SX(139) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(206.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 203.3 to 206.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.59
S298 (cal/mol*K) = -39.86
G298 (kcal/mol) = 60.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(139); NOX2(119), SX(139); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 203.3 to 206.8 kJ/mol to match endothermicity of reaction. NOX2(119)+HNO(65)=SX(139) 5.000e-02 0.000 49.425 STICK
1566. NO2_X(25) + HNO(65) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.81
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = 14.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(151); NO2_X(25), SX(151); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2_X(25)+HNO(65)=SX(151) 5.000e-02 0.000 17.462 STICK
1567. NO2_X(25) + HNO(65) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(95.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 91.4 to 95.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.85
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 36.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(152); NO2_X(25), SX(152); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 91.4 to 95.9 kJ/mol to match endothermicity of reaction. NO2_X(25)+HNO(65)=SX(152) 5.000e-02 0.000 22.932 STICK
1568. NO(5) + HNO3(162) ⇔ ONOOJ(59) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -11.44
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HNO3(162), ONOOJ(59); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HNO3(162)=ONOOJ(59)+HNO(65) 1.400000e+04 2.690 -1.610
1569. NO(5) + HNO3(163) ⇔ ONOOJ(59) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -16.93
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -18.21
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+HNO3(163)=ONOOJ(59)+HNO(65) 9.099451e+05 1.940 -1.150
1570. NO(5) + HNO3(164) ⇔ ONOOJ(59) + HNO(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.8+5.5+5.9
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.2945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc/H/NonDeOO;N3d_rad] Euclidian distance = 1.4142135623730951 family: H_Abstraction""")
H298 (kcal/mol) = 4.37
S298 (cal/mol*K) = 31.51
G298 (kcal/mol) = -5.02
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NO(5), HNO(65); ! Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc/H/NonDeOO;N3d_rad] ! Euclidian distance = 1.4142135623730951 ! family: H_Abstraction NO(5)+HNO3(164)=ONOOJ(59)+HNO(65) 9.200000e+05 1.940 4.373
1571. NO(5) + HN2O2(168) ⇔ N2O2(70) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(60.2369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation Ea raised from -6.7 to 60.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.37
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = 13.37
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HN2O2(168), N2O2(70); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation ! Ea raised from -6.7 to 60.2 kJ/mol to match endothermicity of reaction. NO(5)+HN2O2(168)=N2O2(70)+HNO(65) 1.400000e+04 2.690 14.397
1572. NO(5) + HN2O2(169) ⇔ N2O2(70) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.3+5.1+5.6
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(28.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation Ea raised from -4.8 to 28.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.82
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = 6.63
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation ! Ea raised from -4.8 to 28.5 kJ/mol to match endothermicity of reaction. NO(5)+HN2O2(169)=N2O2(70)+HNO(65) 9.099451e+05 1.940 6.801
1573. S(380) ⇔ HNO(65) + HONO(124) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -31.58
S298 (cal/mol*K) = 34.93
G298 (kcal/mol) = -41.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(380), HNO(65); S(380), HONO(124); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(380)=HNO(65)+HONO(124) 5.000000e+12 0.000 0.000
1574. S(381) ⇔ HNO(65) + HONO(124) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = 35.59
G298 (kcal/mol) = -63.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(381), HNO(65); S(381), HONO(124); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(381)=HNO(65)+HONO(124) 5.000000e+12 0.000 0.000
1575. S(382) ⇔ HNO(65) + HONO(124) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.38
S298 (cal/mol*K) = 34.70
G298 (kcal/mol) = -55.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(382), HNO(65); S(382), HONO(124); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(382)=HNO(65)+HONO(124) 5.000000e+12 0.000 0.000
1576. S(383) ⇔ HNO(65) + HONO(124) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -73.22
S298 (cal/mol*K) = 36.68
G298 (kcal/mol) = -84.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(383), HNO(65); S(383), HONO(124); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(383)=HNO(65)+HONO(124) 5.000000e+12 0.000 0.000
1577. NO2(26) + HNOHJ(355) ⇔ HNO(65) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -24.40
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -24.25
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO(65); HNOHJ(355), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+HNOHJ(355)=HNO(65)+HONO(124) 5.880000e+04 2.690 -1.600
1578. NO(5) + H2NO2(192) ⇔ HNO(65) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -14.70
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -14.45
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO(5)+H2NO2(192)=HNO(65)+HONO(124) 2.800000e+04 2.690 -1.610
1579. NO(5) + H2NO2(193) ⇔ HNO(65) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -21.43
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -21.21
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+H2NO2(193)=HNO(65)+HONO(124) 9.099451e+05 1.940 -1.150
1580. S(273) ⇔ HNO(65) + HONO(124) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+5.8+7.8+8.7
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(129.813,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -27.92
S298 (cal/mol*K) = 38.50
G298 (kcal/mol) = -39.39
! Template reaction: Retroene ! Flux pairs: S(273), HNO(65); S(273), HONO(124); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(273)=HNO(65)+HONO(124) 6.598280e+17 -1.733 31.026
1581. S(384) ⇔ HNO(65) + HONO(124) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+2.9+5.8+7.1
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(179.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 38.79
G298 (kcal/mol) = -13.22
! Template reaction: Retroene ! Flux pairs: S(384), HNO(65); S(384), HONO(124); ! Estimated from node Root S(384)=HNO(65)+HONO(124) 3.299140e+17 -1.733 42.900
1582. O(27) + HNOHJ(355) ⇔ OH(30) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 106 H2NO-3 + O <=> HO-2 + HNO-3 in Disproportionation/training This reaction matched rate rule [O_atom_triplet;O_Nrad] family: Disproportionation""")
H298 (kcal/mol) = -48.60
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -49.32
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); HNOHJ(355), HNO(65); ! Matched reaction 106 H2NO-3 + O <=> HO-2 + HNO-3 in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;O_Nrad] ! family: Disproportionation O(27)+HNOHJ(355)=OH(30)+HNO(65) 3.300000e+08 1.500 -0.360
1583. O(27) + NH2OJ(283) ⇔ OH(30) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.7
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 99 H2NO + O <=> HO-2 + HNO-2 in Disproportionation/training This reaction matched rate rule [O_atom_triplet;N3s/H2_s_Orad] family: Disproportionation""")
H298 (kcal/mol) = -41.80
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -40.50
! Template reaction: Disproportionation ! Matched reaction 99 H2NO + O <=> HO-2 + HNO-2 in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;N3s/H2_s_Orad] ! family: Disproportionation O(27)+NH2OJ(283)=OH(30)+HNO(65) 6.600000e+08 1.500 0.490
1584. OH(30) + HNO(65) ⇔ H2NO2(285) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.6+6.4+7.0
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.77
S298 (cal/mol*K) = -32.59
G298 (kcal/mol) = 12.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO2(285); HNO(65), H2NO2(285); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OH(30)+HNO(65)=H2NO2(285) 1.169966e+07 2.021 7.142
1585. OH(30) + HNO(65) ⇔ H2NO2(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -27.45
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -17.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO2(193); HNO(65), H2NO2(193); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OH(30)+HNO(65)=H2NO2(193) 9.884968e+35 -8.040 12.500
1586. HO2X(95) + HNO(65) ⇔ SX(214) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -2.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(214); HO2X(95), SX(214); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+HNO(65)=SX(214) 5.000e-02 0.000 17.462 STICK
1587. HO2X(95) + HNO(65) ⇔ SX(215) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.76
S298 (cal/mol*K) = -47.94
G298 (kcal/mol) = 16.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(215); HO2X(95), SX(215); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(95)+HNO(65)=SX(215) 5.000e-02 0.000 17.462 STICK
1588. NO(5) + HNO2(221) ⇔ NO2(26) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.46969,'m^3/(mol*s)'), n=1.97, Ea=(-4.89528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;XH_s_Rbirad] + [N3d_rad/O;XH_Rrad_birad] for rate rule [N3d_rad/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -15.57
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HNO2(221), NO2(26); ! Estimated using average of templates [N3_rad;XH_s_Rbirad] + [N3d_rad/O;XH_Rrad_birad] for rate rule [N3d_rad/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO(5)+HNO2(221)=NO2(26)+HNO(65) 1.469694e+06 1.970 -1.170 DUPLICATE
1590. NO2(26) + HNO(65) ⇔ HN2O3(385) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+2.8+4.6+5.6
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(82.1834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Ea raised from 77.2 to 82.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.45
S298 (cal/mol*K) = -37.18
G298 (kcal/mol) = 29.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO2(26), HN2O3(385); HNO(65), HN2O3(385); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond ! Ea raised from 77.2 to 82.2 kJ/mol to match endothermicity of reaction. NO2(26)+HNO(65)=HN2O3(385) 1.169966e+07 2.021 19.642
1591. NO2(26) + HNO(65) ⇔ HN2O3(241) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = -33.54
G298 (kcal/mol) = 4.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO2(26), HN2O3(241); HNO(65), HN2O3(241); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond NO2(26)+HNO(65)=HN2O3(241) 9.884968e+35 -8.040 12.500
1592. HN2O3(386) ⇔ NO2(26) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -33.73
S298 (cal/mol*K) = 32.84
G298 (kcal/mol) = -43.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: HN2O3(386), HNO(65); HN2O3(386), NO2(26); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission HN2O3(386)=NO2(26)+HNO(65) 5.000000e+12 0.000 0.000
1593. HN2O3(387) ⇔ NO2(26) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = 33.50
G298 (kcal/mol) = -64.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: HN2O3(387), HNO(65); HN2O3(387), NO2(26); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission HN2O3(387)=NO2(26)+HNO(65) 5.000000e+12 0.000 0.000
1594. HN2O3(388) ⇔ NO2(26) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -47.53
S298 (cal/mol*K) = 31.23
G298 (kcal/mol) = -56.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: HN2O3(388), HNO(65); HN2O3(388), NO2(26); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission HN2O3(388)=NO2(26)+HNO(65) 5.000000e+12 0.000 0.000
1595. HN2O3(389) ⇔ NO2(26) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -75.37
S298 (cal/mol*K) = 33.21
G298 (kcal/mol) = -85.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: HN2O3(389), HNO(65); HN2O3(389), NO2(26); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission HN2O3(389)=NO2(26)+HNO(65) 5.000000e+12 0.000 0.000
1596. NO(5) + HNO2(190) ⇔ NO2(26) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.62
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -45.40
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO(5)+HNO2(190)=NO2(26)+HNO(65) 9.099451e+05 1.940 -1.150
1597. NO2(26) + HNO(65) ⇔ HN2O3(390) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-2.4+0.2+1.5
Arrhenius(A=(260000,'m^3/(mol*s)'), n=0, Ea=(150.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-OneDe] for rate rule [Od_N3d;OJ-NO] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 147.8 to 150.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.33
S298 (cal/mol*K) = -36.42
G298 (kcal/mol) = 46.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO2(26), HN2O3(390); HNO(65), HN2O3(390); ! Estimated using template [R_R;OJ-OneDe] for rate rule [Od_N3d;OJ-NO] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 147.8 to 150.5 kJ/mol to match endothermicity of reaction. NO2(26)+HNO(65)=HN2O3(390) 2.600000e+11 0.000 35.966
1598. NO2(26) + HNO(65) ⇔ HN2O3(231) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.3+3.8
Arrhenius(A=(260000,'m^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-OneDe] for rate rule [N3d-H_Od;OJ-NO] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.81
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = 14.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO2(26), HN2O3(231); HNO(65), HN2O3(231); ! Estimated using template [R_R;OJ-OneDe] for rate rule [N3d-H_Od;OJ-NO] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond NO2(26)+HNO(65)=HN2O3(231) 2.600000e+11 0.000 14.369
1599. NO(5) + HNO2(221) ⇔ NO2(26) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -15.57
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HNO2(221), NO2(26); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HNO2(221)=NO2(26)+HNO(65) 1.400000e+04 2.690 -1.610 DUPLICATE
1600. NO(5) + HN2O3(194) ⇔ ONONO(153) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -5.50
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -4.93
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HN2O3(194), ONONO(153); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HN2O3(194)=ONONO(153)+HNO(65) 1.400000e+04 2.690 -1.610
1601. NO(5) + HN2O3(231) ⇔ ONONO(153) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -12.22
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -11.70
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+HN2O3(231)=ONONO(153)+HNO(65) 9.099451e+05 1.940 -1.150
1602. NO(5) + HN2O3(195) ⇔ NO2NO(222) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -3.24
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -3.70
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HN2O3(195), NO2NO(222); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HN2O3(195)=NO2NO(222)+HNO(65) 1.400000e+04 2.690 -1.610
1603. NO(5) + HN2O3(239) ⇔ NO2NO(222) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -1.18
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -1.23
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+HN2O3(239)=NO2NO(222)+HNO(65) 1.400000e+04 2.690 -1.610
1604. NO(5) + HN2O3(240) ⇔ NO2NO(222) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -47.40
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+HN2O3(240)=NO2NO(222)+HNO(65) 1.128682e+05 2.315 -1.380
1605. NO(5) + HN2O3(241) ⇔ NO2NO(222) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -4.89
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO(5)+HN2O3(241)=NO2NO(222)+HNO(65) 9.099451e+05 1.940 -1.150
1606. ONOOJ(59) + HNOHJ(355) ⇔ HNO(65) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -33.98
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -32.87
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), HNO(65); HNOHJ(355), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+HNOHJ(355)=HNO(65)+ONOOH(148) 2.940000e+04 2.690 -1.600
1607. NO(5) + H2NO3(202) ⇔ HNO(65) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = -11.30
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+H2NO3(202)=HNO(65)+ONOOH(148) 1.400000e+04 2.690 -1.610
1608. NO(5) + H2NO3(246) ⇔ HNO(65) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -16.92
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -18.06
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+H2NO3(246)=HNO(65)+ONOOH(148) 9.099451e+05 1.940 -1.150
1609. NO3J(252) + HNOHJ(355) ⇔ HNO(65) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.00
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -48.44
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), HNO(65); HNOHJ(355), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+HNOHJ(355)=HNO(65)+NO2OH(227) 8.820000e+04 2.690 -1.600
1610. NO3J(252) + NH2OJ(283) ⇔ HNO(65) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(174000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -42.20
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -39.63
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+NH2OJ(283)=HNO(65)+NO2OH(227) 1.740000e+05 2.690 -1.600
1611. NO(5) + H2NO3(203) ⇔ HNO(65) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.028,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -15.15
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -14.92
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO(5)+H2NO3(203)=HNO(65)+NO2OH(227) 2.800000e+04 2.690 -1.610
1612. NO(5) + H2NO3(257) ⇔ HNO(65) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.8
Arrhenius(A=(0.112868,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -50.40
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -50.23
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+H2NO3(257)=HNO(65)+NO2OH(227) 1.128682e+05 2.315 -1.380
1613. NH(36) + HNOHJ(355) ⇔ HNO(65) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -39.19
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -39.24
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); HNOHJ(355), HNO(65); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+HNOHJ(355)=HNO(65)+NH2(34) 3.300000e+08 1.500 -0.360
1614. NH(36) + NH2OJ(283) ⇔ HNO(65) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.7
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;N3s/H2_s_Orad] for rate rule [NH_triplet;N3s/H2_s_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -32.39
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -30.43
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;N3s/H2_s_Orad] for rate rule [NH_triplet;N3s/H2_s_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+NH2OJ(283)=HNO(65)+NH2(34) 6.600000e+08 1.500 0.490
1615. HNO(65) + NH2(34) ⇔ H3N2O(391) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.15
S298 (cal/mol*K) = -36.86
G298 (kcal/mol) = 5.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), H3N2O(391); HNO(65), H3N2O(391); ! Estimated using template [R_R;NH2J] for rate rule [Od_N3d;NH2J] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HNO(65)+NH2(34)=H3N2O(391) 6.140000e+02 2.756 1.658
1616. HNO(65) + NH2(34) ⇔ H3N2O(295) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.7+5.3+5.7
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(6.93707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [N3d-H_Od;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.23
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = -23.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), H3N2O(295); HNO(65), H3N2O(295); ! Estimated using template [R_R;NH2J] for rate rule [N3d-H_Od;NH2J] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond HNO(65)+NH2(34)=H3N2O(295) 6.140000e+02 2.756 1.658
1617. HNOO(284) + HNOHJ(355) ⇔ HNO(65) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -45.00
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -44.00
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); HNOHJ(355), HNO(65); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+HNOHJ(355)=HNO(65)+H2NO2(270) 2.900000e+04 2.690 -1.600
1618. HNOO(284) + NH2OJ(283) ⇔ HNO(65) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Orad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -38.20
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -35.19
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Orad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+NH2OJ(283)=HNO(65)+H2NO2(270) 3.600000e+06 1.940 -1.150
1619. HNO(65) + H2NO2(270) ⇔ NO(5) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -38.40
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -36.86
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); HNO(65), NO(5); ! Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HNO(65)+H2NO2(270)=NO(5)+H3NO2(211) 2.400000e+06 2.000 -1.190
1620. HNO(65) + H2NO2(270) ⇔ S(392) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1-0.1+1.8+2.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(79.1031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 73.8 to 79.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.65
S298 (cal/mol*K) = -41.17
G298 (kcal/mol) = 29.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H2NO2(270), S(392); HNO(65), S(392); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 73.8 to 79.1 kJ/mol to match endothermicity of reaction. HNO(65)+H2NO2(270)=S(392) 7.381143e+00 3.059 18.906
1621. HNO(65) + H2NO2(270) ⇔ S(393) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N3d-H_Od;OJ-O2s] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.11
S298 (cal/mol*K) = -42.47
G298 (kcal/mol) = 2.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H2NO2(270), S(393); HNO(65), S(393); ! Estimated using template [R_R;OJ-O2s] for rate rule [N3d-H_Od;OJ-O2s] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond HNO(65)+H2NO2(270)=S(393) 7.381143e+00 3.059 10.354
1622. HNNO(69) + HNOHJ(355) ⇔ HNO(65) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -28.04
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -27.66
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNO(65); HNOHJ(355), NH2NO(121); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+HNOHJ(355)=HNO(65)+NH2NO(121) 1.633401e+05 2.315 0.265
1623. HNNO(69) + NH2OJ(283) ⇔ HNO(65) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -21.24
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -18.84
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/OneDe;N3s/H2_s_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+NH2OJ(283)=HNO(65)+NH2NO(121) 3.600000e+06 1.940 -1.150
1624. NO(5) + H3N2O(294) ⇔ HNO(65) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -14.33
S298 (cal/mol*K) = 0.29
G298 (kcal/mol) = -14.42
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+H3N2O(294)=HNO(65)+NH2NO(121) 1.400000e+04 2.690 -1.610
1625. NO(5) + H3N2O(295) ⇔ HNO(65) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -13.27
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = -13.04
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+H3N2O(295)=HNO(65)+NH2NO(121) 9.099451e+05 1.940 -1.150
1626. NO(5) + H3N2O(296) ⇔ HNO(65) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.3
Arrhenius(A=(0.338605,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -57.91
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO(5)+H3N2O(296)=HNO(65)+NH2NO(121) 3.386046e+05 2.315 -1.380
1627. HNNO(69) + HNOHJ(355) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -27.58
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNO(65); HNOHJ(355), HNNOH(290); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+HNOHJ(355)=HNO(65)+HNNOH(290) 2.940000e+04 2.690 -1.600
1628. HNNO(69) + NH2OJ(283) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -18.76
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_sec_rad;N3s/H2_s_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+NH2OJ(283)=HNO(65)+HNNOH(290) 5.800000e+04 2.690 -1.600
1629. NNOH(67) + HNOHJ(355) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -36.65
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -35.69
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+HNOHJ(355)=HNO(65)+HNNOH(290) 1.400000e+04 2.690 -1.610
1630. NNOH(67) + NH2OJ(283) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad/N;N3s/H2_s_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.85
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -26.87
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad/N;N3s/H2_s_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+NH2OJ(283)=HNO(65)+HNNOH(290) 3.600000e+06 1.940 -1.150
1631. NO(5) + H3N2O(317) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -19.81
S298 (cal/mol*K) = 2.20
G298 (kcal/mol) = -20.46
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+H3N2O(317)=HNO(65)+HNNOH(290) 9.099451e+05 1.940 -1.150
1632. NO(5) + H3N2O(294) ⇔ HNO(65) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad/O;N3s/H2_s_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -13.80
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -14.34
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Nrad] for rate rule [N3d_rad/O;N3s/H2_s_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO(5)+H3N2O(294)=HNO(65)+HNNOH(290) 9.200000e+05 1.940 -1.150
1633. N2(T)(327) + HNOHJ(355) ⇔ HNO(65) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.51
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = -111.18
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), HNO(65); HNOHJ(355), NNHJ(63); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+HNOHJ(355)=HNO(65)+NNHJ(63) 3.174902e+05 2.315 -1.380
1634. N2(T)(327) + NH2OJ(283) ⇔ HNO(65) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(7.2e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad;N3s/H2_s_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.71
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -102.36
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Orad] for rate rule [N3d_rad;N3s/H2_s_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+NH2OJ(283)=HNO(65)+NNHJ(63) 7.200000e+06 1.940 -1.150
1635. NO(5) + H2N2(330) ⇔ HNO(65) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad/O;N3s/H2_s_Nbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -25.87
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3s/H2_s_Nbirad] for rate rule [N3d_rad/O;N3s/H2_s_Nbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO(5)+H2N2(330)=HNO(65)+NNHJ(63) 3.600000e+06 1.940 -1.150
1636. HNO(65) + NNHJ(63) ⇔ NO(5) + HNNH(104) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N3d/H/NonDeO;N3_rad] for rate rule [N3d/H/NonDeO;N3d_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.47
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = -13.93
! Template reaction: H_Abstraction ! Flux pairs: NNHJ(63), HNNH(104); HNO(65), NO(5); ! Estimated using template [N3d/H/NonDeO;N3_rad] for rate rule [N3d/H/NonDeO;N3d_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HNO(65)+NNHJ(63)=NO(5)+HNNH(104) 9.200000e+05 1.940 -1.150
1637. NO(5) + H2N2(331) ⇔ HNO(65) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad/O;NH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -28.46
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -28.41
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rbirad] for rate rule [N3d_rad/O;NH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO(5)+H2N2(331)=HNO(65)+NNHJ(63) 1.800000e+06 1.940 -1.150
1638. NO(5) + H2N2(332) ⇔ HNO(65) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.9+6.3+6.6
Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(3.64008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = 5.19
G298 (kcal/mol) = -10.11
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NO(5), HNO(65); ! Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NO(5)+H2N2(332)=HNO(65)+NNHJ(63) 1.840000e+06 1.940 0.870
1639. H(29) + HNO(65) ⇔ NO(5) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.7+7.8+8.0
Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 651 H + HNO_r <=> H2 + NO in H_Abstraction/training This reaction matched rate rule [N3d/H/NonDeO;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -55.59
S298 (cal/mol*K) = 0.12
G298 (kcal/mol) = -55.63
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); HNO(65), NO(5); ! Matched reaction 651 H + HNO_r <=> H2 + NO in H_Abstraction/training ! This reaction matched rate rule [N3d/H/NonDeO;H_rad] ! family: H_Abstraction H(29)+HNO(65)=NO(5)+H2(8) 4.500000e+11 0.720 0.660
1640. H(29) + HNO(65) ⇔ HNOHJ(355) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -54.20
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = -46.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), HNOHJ(355); HNO(65), HNOHJ(355); ! Estimated using template [Od_R;HJ] for rate rule [Od_N3d;HJ] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond H(29)+HNO(65)=HNOHJ(355) 1.185000e+08 1.630 7.339
1641. O2(2) + HNOHJ(355) ⇔ HO2(57) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.0+6.4+6.5
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(19.828,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 0.0 to 19.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.95
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = 4.18
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); HNOHJ(355), HNO(65); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 0.0 to 19.8 kJ/mol to match endothermicity of reaction. O2(2)+HNOHJ(355)=HO2(57)+HNO(65) 1.144180e+13 0.000 4.739
1642. H2NO3(394) ⇔ HO2(57) + HNO(65) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 2.94
S298 (cal/mol*K) = 38.28
G298 (kcal/mol) = -8.47
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: H2NO3(394), HO2(57); H2NO3(394), HNO(65); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical H2NO3(394)=HO2(57)+HNO(65) 9.581740e+10 0.573 33.310
1643. HO2(57) + HNO(65) ⇔ NO(5) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -38.92
S298 (cal/mol*K) = -2.44
G298 (kcal/mol) = -38.19
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); HNO(65), NO(5); ! Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(57)+HNO(65)=NO(5)+HOOH(98) 2.400000e+06 2.000 -1.190
1644. HO2(57) + HNO(65) ⇔ H2NO3(395) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1-0.0+1.9+2.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(78.2829,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 72.7 to 78.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.37
S298 (cal/mol*K) = -36.31
G298 (kcal/mol) = 28.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), H2NO3(395); HNO(65), H2NO3(395); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_N3d;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 72.7 to 78.3 kJ/mol to match endothermicity of reaction. HO2(57)+HNO(65)=H2NO3(395) 7.381143e+00 3.059 18.710
1645. HO2(57) + HNO(65) ⇔ H2NO3(246) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [N3d-H_Od;OJ-O2s] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.38
S298 (cal/mol*K) = -37.61
G298 (kcal/mol) = 0.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(57), H2NO3(246); HNO(65), H2NO3(246); ! Estimated using template [R_R;OJ-O2s] for rate rule [N3d-H_Od;OJ-O2s] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond HO2(57)+HNO(65)=H2NO3(246) 7.381143e+00 3.059 10.354
1646. HN2O2(350) + HNOHJ(355) ⇔ HNO(65) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -31.81
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -31.04
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), HNO(65); HNOHJ(355), S(147); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+HNOHJ(355)=HNO(65)+S(147) 2.900000e+04 2.690 -1.600
1647. HN2O2(350) + NH2OJ(283) ⇔ HNO(65) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Orad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = -22.23
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;N3s/H2_s_Orad] for rate rule [N3s_rad/H/NonDeO;N3s/H2_s_Orad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+NH2OJ(283)=HNO(65)+S(147) 3.600000e+06 1.940 -1.150
1648. NO(5) + S(275) ⇔ HNO(65) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -12.13
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+S(275)=HNO(65)+S(147) 1.400000e+04 2.690 -1.610
1649. NO(5) + S(225) ⇔ HNO(65) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.3+6.5
Arrhenius(A=(0.909945,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -18.49
! Template reaction: Disproportionation ! Estimated using template [N3_rad;N3H_s_Rrad] for rate rule [N3d_rad/O;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO(5)+S(225)=HNO(65)+S(147) 9.099451e+05 1.940 -1.150
1650. HNO(354) + HNOHJ(355) ⇔ HNO(65) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -31.42
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -32.25
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); HNOHJ(355), HNO(65); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+HNOHJ(355)=HNO(65)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1651. HNO(354) + NH2OJ(283) ⇔ HNO(65) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -24.62
S298 (cal/mol*K) = -3.95
G298 (kcal/mol) = -23.44
! Template reaction: Disproportionation ! Estimated using an average for rate rule [N3s_rad;N3s/H2_s_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+NH2OJ(283)=HNO(65)+NH2OJ(283) 3.600000e+06 1.940 -1.150
1652. HNO(65) + NH2OJ(283) ⇔ NO(5) + NH2OH(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeN] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -29.61
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -26.58
! Template reaction: H_Abstraction ! Flux pairs: NH2OJ(283), NH2OH(97); HNO(65), NO(5); ! Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeN] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HNO(65)+NH2OJ(283)=NO(5)+NH2OH(97) 2.400000e+06 2.000 -1.190
1653. HNO(65) + NH2OJ(283) ⇔ S(396) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3-2.0+0.5+1.8
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(131.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Ea raised from 126.9 to 131.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.34
S298 (cal/mol*K) = -47.05
G298 (kcal/mol) = 44.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(396); HNO(65), S(396); ! Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N3d;OJ-Ns] ! Euclidian distance = 3.1622776601683795 ! family: R_Addition_MultipleBond ! Ea raised from 126.9 to 131.8 kJ/mol to match endothermicity of reaction. HNO(65)+NH2OJ(283)=S(396) 8.488080e+06 1.319 31.512
1654. HNO(65) + NH2OJ(283) ⇔ S(225) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+2.9+3.8+4.3
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(38.9556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [N3d-H_Od;OJ-Ns] Euclidian distance = 4.123105625617661 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.24
S298 (cal/mol*K) = -44.24
G298 (kcal/mol) = 16.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(225); HNO(65), S(225); ! Estimated using template [R_R;OJ-NonDe] for rate rule [N3d-H_Od;OJ-Ns] ! Euclidian distance = 4.123105625617661 ! family: R_Addition_MultipleBond HNO(65)+NH2OJ(283)=S(225) 8.488080e+06 1.319 9.311
1655. NO(5) + H3NO(358) ⇔ HNO(65) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.6+6.1
Arrhenius(A=(6.63193,'m^3/(mol*s)'), n=1.88187, Ea=(34.5243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;N3d_rad] + [N5_H;N3_rad] for rate rule [N5_H;N3d_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 8.25
S298 (cal/mol*K) = 84.33
G298 (kcal/mol) = -16.88
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NO(5), HNO(65); ! Estimated using average of templates [X_H;N3d_rad] + [N5_H;N3_rad] for rate rule [N5_H;N3d_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO(5)+H3NO(358)=HNO(65)+NH2OJ(283) 6.631935e+06 1.882 8.251
1656. HNO(65) + NH2OJ(283) ⇔ S(397) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+1.8+4.0+5.1
Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(101.311,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Ea raised from 94.6 to 101.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.60
S298 (cal/mol*K) = -46.23
G298 (kcal/mol) = 36.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(397); HNO(65), S(397); ! Estimated using template [Od_R;YJ] for rate rule [Od_N3d;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond ! Ea raised from 94.6 to 101.3 kJ/mol to match endothermicity of reaction. HNO(65)+NH2OJ(283)=S(397) 1.169966e+07 2.021 24.214
1657. HNO(65) + NH2OJ(283) ⇔ S(398) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.1+2.6+2.1
Arrhenius(A=(9.88497e+29,'m^3/(mol*s)'), n=-8.04, Ea=(52.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;NJ] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 8.40
S298 (cal/mol*K) = -43.98
G298 (kcal/mol) = 21.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(398); HNO(65), S(398); ! Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;NJ] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond HNO(65)+NH2OJ(283)=S(398) 9.884968e+35 -8.040 12.500
1658. S(399) ⇔ HNO(65) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = 36.35
G298 (kcal/mol) = -11.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(399), HNO(65); S(399), HNO(65); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(399)=HNO(65)+HNO(65) 5.000000e+12 0.000 0.000
1659. S(348) ⇔ HNO(65) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -28.24
S298 (cal/mol*K) = 34.91
G298 (kcal/mol) = -38.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(348), HNO(65); S(348), HNO(65); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(348)=HNO(65)+HNO(65) 5.000000e+12 0.000 0.000
1660. S(400) ⇔ HNO(65) + HNO(65) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = 37.72
G298 (kcal/mol) = -66.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(400), HNO(65); S(400), HNO(65); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(400)=HNO(65)+HNO(65) 5.000000e+12 0.000 0.000
1661. NO(5) + HNOHJ(355) ⇔ HNO(65) + HNO(65) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.0+5.9+6.4
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(22.6313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation Ea raised from -6.7 to 22.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.59
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = 5.41
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO(65); HNOHJ(355), HNO(65); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation ! Ea raised from -6.7 to 22.6 kJ/mol to match endothermicity of reaction. NO(5)+HNOHJ(355)=HNO(65)+HNO(65) 1.400000e+04 2.690 5.409
1663. X(1) + X(1) + HNO2(191) ⇔ SX(401) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.146, n=0.201, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -34.82
S298 (cal/mol*K) = -43.39
G298 (kcal/mol) = -21.89
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(401); X(1), SX(401); HNO2(191), SX(401); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HNO2(191)=SX(401) 1.460e-01 0.201 0.000 STICK
1665. X(1) + X(1) + HNO2(191) ⇔ OX(10) + HNOX(402) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -21.55
S298 (cal/mol*K) = -46.18
G298 (kcal/mol) = -7.79
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HNO2(191), OX(10); HNO2(191), HNOX(402); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [ON;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HNO2(191)=OX(10)+HNOX(402) 2.000e-02 0.000 10.000 STICK
1666. X(1) + HNO2(191) ⇔ HNO2(264) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(32.8066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = -8.99
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), HNO2(264); HNO2(191), HNO2(264); ! Estimated using an average for rate rule [O=N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HNO2(191)=HNO2(264) 1.000e+00 0.000 7.841 STICK
1667. OH(30) + H2NO2(193) ⇔ HNO2(191) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 107 used for O_pri_rad;O_Nrad Exact match found for rate rule [O_pri_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.81
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -82.35
! Template reaction: Disproportionation ! Flux pairs: OH(30), H2O(3); H2NO2(193), HNO2(191); ! From training reaction 107 used for O_pri_rad;O_Nrad ! Exact match found for rate rule [O_pri_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation OH(30)+H2NO2(193)=HNO2(191)+H2O(3) 2.400000e+06 2.000 -1.190
1668. OH(30) + H2NO2(403) ⇔ HNO2(191) + H2O(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(3.80976,'m^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.34
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -122.02
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;NH_s_Rrad] for rate rule [O_pri_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(30)+H2NO2(403)=HNO2(191)+H2O(3) 3.809763e+06 2.000 -1.190
1669. NO2(26) + NOHJJ(64) ⇔ NO(5) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [N5dc_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.15
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -47.62
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); NOHJJ(64), NO(5); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [N5dc_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+NOHJJ(64)=NO(5)+HNO2(191) 6.076685e+06 1.928 -1.140
1670. NO(5) + HNO2(191) ⇔ HN2O3(231) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-0.4+2.0+3.3
Arrhenius(A=(0.001228,'m^3/(mol*s)'), n=2.756, Ea=(111.035,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [Od_N5dc;N3dJ_O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 108.9 to 111.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.03
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 35.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O3(231); HNO2(191), HN2O3(231); ! Estimated using template [R_R;N3J] for rate rule [Od_N5dc;N3dJ_O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 108.9 to 111.0 kJ/mol to match endothermicity of reaction. NO(5)+HNO2(191)=HN2O3(231) 1.228000e+03 2.756 26.538
1671. NO(5) + HNO2(191) ⇔ HN2O3(240) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-8.0-3.2-0.6
Arrhenius(A=(0.000614,'m^3/(mol*s)'), n=2.756, Ea=(250.186,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;N3J] for rate rule [R_R;N3dJ_O] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 248.3 to 250.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.34
S298 (cal/mol*K) = -33.92
G298 (kcal/mol) = 69.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NO(5), HN2O3(240); HNO2(191), HN2O3(240); ! Estimated using template [R_R;N3J] for rate rule [R_R;N3dJ_O] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 248.3 to 250.2 kJ/mol to match endothermicity of reaction. NO(5)+HNO2(191)=HN2O3(240) 6.140000e+02 2.756 59.796
1672. NH2(34) + H2NO2(193) ⇔ HNO2(191) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 109 used for NH2_rad;O_Nrad Exact match found for rate rule [NH2_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -72.51
S298 (cal/mol*K) = -6.56
G298 (kcal/mol) = -70.55
! Template reaction: Disproportionation ! Flux pairs: NH2(34), NH3(6); H2NO2(193), HNO2(191); ! From training reaction 109 used for NH2_rad;O_Nrad ! Exact match found for rate rule [NH2_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation NH2(34)+H2NO2(193)=HNO2(191)+NH3(6) 1.800000e+06 1.940 -1.150
1673. NH2(34) + H2NO2(403) ⇔ HNO2(191) + NH3(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.04
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -110.22
! Template reaction: Disproportionation ! Estimated using template [NH2_rad;NH_s_Rrad] for rate rule [NH2_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH2(34)+H2NO2(403)=HNO2(191)+NH3(6) 1.819890e+06 1.940 -1.150
1674. NO2(26) + NNOH(67) ⇔ N2O(7) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -54.76
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); NNOH(67), N2O(7); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+NNOH(67)=N2O(7)+HNO2(191) 1.600000e+06 1.870 2.100
1675. NO2(26) + ONHN(68) ⇔ N2O(7) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.8+7.1
Arrhenius(A=(4.28744,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -73.15
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -71.27
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+ONHN(68)=N2O(7)+HNO2(191) 4.287443e+06 1.922 -0.707
1676. NO2(26) + HNNO(69) ⇔ N2O(7) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.8+7.1
Arrhenius(A=(4.28744,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;NH_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.95
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -46.65
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;NH_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNNO(69)=N2O(7)+HNO2(191) 4.287443e+06 1.922 -0.707
1677. HNO2(191) + NH2_X(35) ⇔ SX(404) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(183.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 43.80
S298 (cal/mol*K) = -29.72
G298 (kcal/mol) = 52.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(404); NH2_X(35), SX(404); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HNO2(191)+NH2_X(35)=SX(404) 1.000e-01 0.000 43.800 STICK
1678. HNO2(191) + NH2_X(35) ⇔ SX(405) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.02
S298 (cal/mol*K) = -40.04
G298 (kcal/mol) = 27.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(405); NH2_X(35), SX(405); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HNO2(191)+NH2_X(35)=SX(405) 1.000e-01 0.000 17.462 STICK
1679. HX(9) + HNO2(191) ⇔ SX(406) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(114.39,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 114.1 to 114.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.26
S298 (cal/mol*K) = -32.72
G298 (kcal/mol) = 37.01
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(406); HX(9), SX(406); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 114.1 to 114.4 kJ/mol to match endothermicity of reaction. HX(9)+HNO2(191)=SX(406) 1.000e-01 0.000 27.340 STICK
1680. HX(9) + HNO2(191) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = -11.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(407); HX(9), SX(407); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(9)+HNO2(191)=SX(407) 1.000e-01 0.000 17.462 STICK
1681. HOX(13) + HNO2(191) ⇔ SX(260) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(147.289,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 146.2 to 147.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.93
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = 44.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(260); HOX(13), SX(260); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 146.2 to 147.3 kJ/mol to match endothermicity of reaction. HOX(13)+HNO2(191)=SX(260) 1.000e-01 0.000 35.203 STICK
1682. HOX(13) + HNO2(191) ⇔ SX(408) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.7904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.13
S298 (cal/mol*K) = -45.17
G298 (kcal/mol) = 30.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(408); HOX(13), SX(408); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.8 kJ/mol to match endothermicity of reaction. HOX(13)+HNO2(191)=SX(408) 1.000e-01 0.000 17.636 STICK
1683. NO_X(24) + HNO2(191) ⇔ SX(242) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(301.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.05
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 80.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(242); NO_X(24), SX(242); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO_X(24)+HNO2(191)=SX(242) 1.000e-01 0.000 72.046 STICK
1684. NO_X(24) + HNO2(191) ⇔ SX(409) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(106.855,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 105.7 to 106.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.27
S298 (cal/mol*K) = -39.99
G298 (kcal/mol) = 37.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(409); NO_X(24), SX(409); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 105.7 to 106.9 kJ/mol to match endothermicity of reaction. NO_X(24)+HNO2(191)=SX(409) 1.000e-01 0.000 25.539 STICK
1685. NOX2(119) + HNO2(191) ⇔ SX(410) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(307.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 305.0 to 308.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.89
S298 (cal/mol*K) = -38.85
G298 (kcal/mol) = 84.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(410); NOX2(119), SX(410); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 305.0 to 308.0 kJ/mol to match endothermicity of reaction. NOX2(119)+HNO2(191)=SX(410) 1.000e-01 0.000 73.609 STICK
1686. NOX2(119) + HNO2(191) ⇔ SX(411) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(275.643,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 273.7 to 275.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.43
S298 (cal/mol*K) = -37.35
G298 (kcal/mol) = 76.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO2(191), SX(411); NOX2(119), SX(411); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 273.7 to 275.6 kJ/mol to match endothermicity of reaction. NOX2(119)+HNO2(191)=SX(411) 1.000e-01 0.000 65.880 STICK
1687. NO2(26) + HNO3(162) ⇔ ONOOJ(59) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -32.43
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -32.86
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HNO3(162), ONOOJ(59); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNO3(162)=ONOOJ(59)+HNO2(191) 1.600000e+06 1.870 2.100
1688. NO2(26) + HNO3(163) ⇔ ONOOJ(59) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -39.15
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -39.62
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+HNO3(163)=ONOOJ(59)+HNO2(191) 4.195969e+06 1.909 -0.511
1689. NO2(26) + HNO3(164) ⇔ ONOOJ(59) + HNO2(191) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.6+6.1+6.4
Arrhenius(A=(3.82751,'m^3/(mol*s)'), n=1.8275, Ea=(9.49768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc/H/NonDeOO;N5dc_rad] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -17.85
S298 (cal/mol*K) = 28.80
G298 (kcal/mol) = -26.43
! Template reaction: H_Abstraction ! Flux pairs: HNO3(164), ONOOJ(59); NO2(26), HNO2(191); ! Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc/H/NonDeOO;N5dc_rad] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction NO2(26)+HNO3(164)=ONOOJ(59)+HNO2(191) 3.827510e+06 1.828 2.270
1690. NO2(26) + HN2O2(168) ⇔ N2O2(70) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -7.85
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -8.04
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HN2O2(168), N2O2(70); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O2(168)=N2O2(70)+HNO2(191) 1.600000e+06 1.870 2.100
1691. NO2(26) + HN2O2(169) ⇔ N2O2(70) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -14.78
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O2(169)=N2O2(70)+HNO2(191) 4.195969e+06 1.909 -0.511
1692. NO2(26) + H2NO2(193) ⇔ HNO2(191) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58800,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.65
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); H2NO2(193), HONO(124); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO2(193)=HNO2(191)+HONO(124) 5.880000e+04 2.690 -1.600 DUPLICATE
1693. NO2(26) + H2NO2(403) ⇔ HNO2(191) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.8+8.1
Arrhenius(A=(0.116,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -82.18
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = -82.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation NO2(26)+H2NO2(403)=HNO2(191)+HONO(124) 1.160000e+05 2.690 -1.600
1694. NO2(26) + H2NO2(192) ⇔ HNO2(191) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.1+6.4
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.92
S298 (cal/mol*K) = -3.58
G298 (kcal/mol) = -35.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO2(192)=HNO2(191)+HONO(124) 3.200000e+06 1.870 2.100
1695. NO2(26) + H2NO2(193) ⇔ HNO2(191) + HONO(124) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -43.65
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+H2NO2(193)=HNO2(191)+HONO(124) 4.195969e+06 1.909 -0.511 DUPLICATE
1696. O(27) + H2NO2(193) ⇔ OH(30) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 106 used for O_atom_triplet;O_Nrad Exact match found for rate rule [O_atom_triplet;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -67.69
! Template reaction: Disproportionation ! Flux pairs: O(27), OH(30); H2NO2(193), HNO2(191); ! From training reaction 106 used for O_atom_triplet;O_Nrad ! Exact match found for rate rule [O_atom_triplet;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation O(27)+H2NO2(193)=OH(30)+HNO2(191) 3.300000e+08 1.500 -0.360
1697. O(27) + H2NO2(403) ⇔ OH(30) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.5+7.7
Arrhenius(A=(529.081,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -106.39
S298 (cal/mol*K) = 3.27
G298 (kcal/mol) = -107.36
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;NH_s_Rrad] for rate rule [O_atom_triplet;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(27)+H2NO2(403)=OH(30)+HNO2(191) 5.290811e+08 1.500 -0.350
1698. OH(30) + HNO2(191) ⇔ H2NO3(246) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+3.0+4.8+5.8
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(84.711,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N5dc;OJ_pri] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.9 to 84.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.34
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 29.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO3(246); HNO2(191), H2NO3(246); ! Estimated using template [Od_R;YJ] for rate rule [Od_N5dc;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 80.9 to 84.7 kJ/mol to match endothermicity of reaction. OH(30)+HNO2(191)=H2NO3(246) 2.339932e+07 2.021 20.246
1699. OH(30) + HNO2(191) ⇔ H2NO3(257) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+0.5+2.2+3.1
Arrhenius(A=(1.12189e+07,'m^3/(mol*s)'), n=-0.377333, Ea=(103.676,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;OJ_pri] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 99.1 to 103.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.68
S298 (cal/mol*K) = -34.22
G298 (kcal/mol) = 33.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(30), H2NO3(257); HNO2(191), H2NO3(257); ! Estimated using an average for rate rule [R_R;OJ_pri] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 99.1 to 103.7 kJ/mol to match endothermicity of reaction. OH(30)+HNO2(191)=H2NO3(257) 1.121894e+13 -0.377 24.779
1700. NO2(26) + HNO2(221) ⇔ NO2(26) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [N5dc_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.08
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -36.98
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HNO2(221), NO2(26); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [N5dc_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNO2(221)=NO2(26)+HNO2(191) 6.076685e+06 1.928 -1.140 DUPLICATE
1701. NO2(26) + HNO2(190) ⇔ NO2(26) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -66.81
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNO2(190)=NO2(26)+HNO2(191) 4.195969e+06 1.909 -0.511
1702. NO2(26) + HNO2(221) ⇔ NO2(26) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.08
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -36.98
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HNO2(221), NO2(26); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNO2(221)=NO2(26)+HNO2(191) 1.600000e+06 1.870 2.100 DUPLICATE
1703. NO2(26) + HN2O3(194) ⇔ ONONO(153) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.72
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -26.34
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HN2O3(194), ONONO(153); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O3(194)=ONONO(153)+HNO2(191) 1.600000e+06 1.870 2.100
1704. NO2(26) + HN2O3(231) ⇔ ONONO(153) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -34.44
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -33.11
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+HN2O3(231)=ONONO(153)+HNO2(191) 4.195969e+06 1.909 -0.511
1705. NO2(26) + HN2O3(195) ⇔ NO2NO(222) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -25.46
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -25.12
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); HN2O3(195), NO2NO(222); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O3(195)=NO2NO(222)+HNO2(191) 1.600000e+06 1.870 2.100
1706. NO2(26) + HN2O3(239) ⇔ NO2NO(222) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -23.40
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -22.64
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O3(239)=NO2NO(222)+HNO2(191) 1.600000e+06 1.870 2.100
1707. NO2(26) + HN2O3(240) ⇔ NO2NO(222) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.8+7.1
Arrhenius(A=(4.28744,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -69.62
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -69.49
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+HN2O3(240)=NO2NO(222)+HNO2(191) 4.287443e+06 1.922 -0.707
1708. NO2(26) + HN2O3(241) ⇔ NO2NO(222) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.36
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -26.31
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3H_s_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HN2O3(241)=NO2NO(222)+HNO2(191) 4.195969e+06 1.909 -0.511
1709. ONOOJ(59) + H2NO2(193) ⇔ HNO2(191) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 110 used for O_rad/NonDeO;O_Nrad Exact match found for rate rule [O_rad/NonDeO;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.23
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -51.24
! Template reaction: Disproportionation ! Flux pairs: ONOOJ(59), HNO2(191); H2NO2(193), ONOOH(148); ! From training reaction 110 used for O_rad/NonDeO;O_Nrad ! Exact match found for rate rule [O_rad/NonDeO;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation ONOOJ(59)+H2NO2(193)=HNO2(191)+ONOOH(148) 2.940000e+04 2.690 -1.600
1710. ONOOJ(59) + H2NO2(403) ⇔ HNO2(191) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -90.91
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;NH_s_Rrad] for rate rule [O_rad/NonDeO;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ONOOJ(59)+H2NO2(403)=HNO2(191)+ONOOH(148) 5.800000e+04 2.690 -1.600
1711. NO2(26) + H2NO3(202) ⇔ HNO2(191) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -32.41
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -32.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+H2NO3(202)=HNO2(191)+ONOOH(148) 1.600000e+06 1.870 2.100
1712. NO2(26) + H2NO3(246) ⇔ HNO2(191) + ONOOH(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -39.14
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -39.47
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+H2NO3(246)=HNO2(191)+ONOOH(148) 4.195969e+06 1.909 -0.511
1713. NO3J(252) + H2NO2(193) ⇔ HNO2(191) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.7+8.0
Arrhenius(A=(88200,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.25
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -66.81
! Template reaction: Disproportionation ! Flux pairs: NO3J(252), HNO2(191); H2NO2(193), NO2OH(227); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO3J(252)+H2NO2(193)=HNO2(191)+NO2OH(227) 8.820000e+04 2.690 -1.600
1714. NO3J(252) + H2NO2(403) ⇔ HNO2(191) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.7+8.0+8.3
Arrhenius(A=(0.174,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -106.78
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -106.48
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation NO3J(252)+H2NO2(403)=HNO2(191)+NO2OH(227) 1.740000e+05 2.690 -1.600
1715. NO2(26) + H2NO3(203) ⇔ HNO2(191) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.1+6.4
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -37.37
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -36.33
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO3(203)=HNO2(191)+NO2OH(227) 3.200000e+06 1.870 2.100
1716. NO2(26) + H2NO3(257) ⇔ HNO2(191) + NO2OH(227) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.8+7.1
Arrhenius(A=(4.28744,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -71.64
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+H2NO3(257)=HNO2(191)+NO2OH(227) 4.287443e+06 1.922 -0.707
1717. NH(36) + H2NO2(193) ⇔ HNO2(191) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.44
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -57.61
! Template reaction: Disproportionation ! Flux pairs: NH(36), NH2(34); H2NO2(193), HNO2(191); ! Estimated using template [Y_1centerbirad;O_Nrad] for rate rule [NH_triplet;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation NH(36)+H2NO2(193)=HNO2(191)+NH2(34) 3.300000e+08 1.500 -0.360
1718. NH(36) + H2NO2(403) ⇔ HNO2(191) + NH2(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.5+7.7
Arrhenius(A=(529.081,'m^3/(mol*s)'), n=1.5, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.97
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -97.28
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;NH_s_Rrad] for rate rule [NH_triplet;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NH(36)+H2NO2(403)=HNO2(191)+NH2(34) 5.290811e+08 1.500 -0.350
1719. HNO2(191) + NH2(34) ⇔ S(225) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.7+4.1+4.9
Arrhenius(A=(1228,'cm^3/(mol*s)'), n=2.756, Ea=(49.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;NH2J] for rate rule [Od_N5dc;NH2J] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 45.8 to 50.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.95
S298 (cal/mol*K) = -33.79
G298 (kcal/mol) = 21.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(225); HNO2(191), S(225); ! Estimated using template [R_R;NH2J] for rate rule [Od_N5dc;NH2J] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 45.8 to 50.0 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2(34)=S(225) 1.228000e+03 2.756 11.940
1720. HNO2(191) + NH2(34) ⇔ S(412) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4-0.8+1.7+3.0
Arrhenius(A=(614,'cm^3/(mol*s)'), n=2.756, Ea=(111.672,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;NH2J] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 105.7 to 111.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.26
S298 (cal/mol*K) = -37.47
G298 (kcal/mol) = 36.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2(34), S(412); HNO2(191), S(412); ! Estimated using an average for rate rule [R_R;NH2J] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 105.7 to 111.7 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2(34)=S(412) 6.140000e+02 2.756 26.690
1721. HNOO(284) + H2NO2(193) ⇔ HNO2(191) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -64.25
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -62.38
! Template reaction: Disproportionation ! Flux pairs: HNOO(284), H2NO2(270); H2NO2(193), HNO2(191); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HNOO(284)+H2NO2(193)=HNO2(191)+H2NO2(270) 2.900000e+04 2.690 -1.600
1722. HNOO(284) + H2NO2(403) ⇔ HNO2(191) + H2NO2(270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.78
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -102.05
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNOO(284)+H2NO2(403)=HNO2(191)+H2NO2(270) 5.800000e+04 2.690 -1.600
1723. HNO2(191) + H2NO2(270) ⇔ NO2(26) + H3NO2(211) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.6+6.0
Arrhenius(A=(0.215357,'m^3/(mol*s)'), n=2.15998, Ea=(17.5106,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -15.45
! Template reaction: H_Abstraction ! Flux pairs: H2NO2(270), H3NO2(211); HNO2(191), NO2(26); ! Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HNO2(191)+H2NO2(270)=NO2(26)+H3NO2(211) 2.153571e+05 2.160 4.185
1724. HNNO(69) + H2NO2(193) ⇔ HNO2(191) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.5+6.8
Arrhenius(A=(0.16334,'m^3/(mol*s)'), n=2.315, Ea=(1.10876,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -47.29
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -46.03
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNO2(191); H2NO2(193), NH2NO(121); ! Estimated using template [N3s_rad_pri;O_Rrad] for rate rule [N3s_rad/H/OneDe;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HNNO(69)+H2NO2(193)=HNO2(191)+NH2NO(121) 1.633401e+05 2.315 0.265
1725. HNNO(69) + H2NO2(403) ⇔ HNO2(191) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.4+6.7+7.0
Arrhenius(A=(0.771053,'m^3/(mol*s)'), n=2.1275, Ea=(-1.85142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.82
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -85.70
! Template reaction: Disproportionation ! Estimated using average of templates [N3s_rad;NH_s_Rrad] + [N3s_rad_pri;XH_s_Rrad] for rate rule [N3s_rad/H/OneDe;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO2(403)=HNO2(191)+NH2NO(121) 7.710527e+05 2.127 -0.443
1726. NO2(26) + H3N2O(294) ⇔ HNO2(191) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -35.83
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+H3N2O(294)=HNO2(191)+NH2NO(121) 1.600000e+06 1.870 2.100
1727. NO2(26) + H3N2O(295) ⇔ HNO2(191) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = -34.45
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+H3N2O(295)=HNO2(191)+NH2NO(121) 4.195969e+06 1.909 -0.511
1728. NO2(26) + H3N2O(296) ⇔ HNO2(191) + NH2NO(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.3+7.5
Arrhenius(A=(12.8623,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.13
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -78.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation NO2(26)+H3N2O(296)=HNO2(191)+NH2NO(121) 1.286233e+07 1.922 -0.707
1729. HNNO(69) + H2NO2(193) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_sec_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -45.95
! Template reaction: Disproportionation ! Flux pairs: HNNO(69), HNO2(191); H2NO2(193), HNNOH(290); ! Estimated using an average for rate rule [O_sec_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNNO(69)+H2NO2(193)=HNO2(191)+HNNOH(290) 2.940000e+04 2.690 -1.600
1730. HNNO(69) + H2NO2(403) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -85.62
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;NH_s_Rrad] for rate rule [O_sec_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNNO(69)+H2NO2(403)=HNO2(191)+HNNOH(290) 5.800000e+04 2.690 -1.600
1731. NNOH(67) + H2NO2(193) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -55.90
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -54.06
! Template reaction: Disproportionation ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/N;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NNOH(67)+H2NO2(193)=HNO2(191)+HNNOH(290) 1.400000e+04 2.690 -1.610
1732. NNOH(67) + H2NO2(403) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.9+7.1
Arrhenius(A=(0.225736,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.43
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -93.73
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/N;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NNOH(67)+H2NO2(403)=HNO2(191)+HNNOH(290) 2.257364e+05 2.315 -1.380
1733. NO2(26) + H3N2O(317) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -42.03
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -41.87
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+H3N2O(317)=HNO2(191)+HNNOH(290) 4.195969e+06 1.909 -0.511
1734. NO2(26) + H3N2O(294) ⇔ HNO2(191) + HNNOH(290) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.4+5.9+6.2
Arrhenius(A=(1.64e+06,'cm^3/(mol*s)'), n=1.87, Ea=(7.61488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;N3s/H2_s_Nrad] for rate rule [N5dc_rad;N3s/H2_s_Nrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.02
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -35.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3s/H2_s_Nrad] for rate rule [N5dc_rad;N3s/H2_s_Nrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H3N2O(294)=HNO2(191)+HNNOH(290) 1.640000e+06 1.870 1.820
1735. N2(T)(327) + H2NO2(193) ⇔ HNO2(191) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.1+7.3
Arrhenius(A=(0.31749,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -129.77
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -129.55
! Template reaction: Disproportionation ! Flux pairs: N2(T)(327), HNO2(191); H2NO2(193), NNHJ(63); ! Estimated using average of templates [N3_rad;O_Nrad] + [N3d_rad;O_Rrad] for rate rule [N3d_rad;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation N2(T)(327)+H2NO2(193)=HNO2(191)+NNHJ(63) 3.174902e+05 2.315 -1.380
1736. N2(T)(327) + H2NO2(403) ⇔ HNO2(191) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(3.63978,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -168.30
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -169.22
! Template reaction: Disproportionation ! Estimated using template [N3_rad;NH_s_Rrad] for rate rule [N3d_rad;N5H_s_Rrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation N2(T)(327)+H2NO2(403)=HNO2(191)+NNHJ(63) 3.639780e+06 1.940 -1.150
1737. NO2(26) + H2N2(330) ⇔ HNO2(191) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.4+6.7
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;N3s/H2_s_Nbirad] for rate rule [N5dc_rad;N3s/H2_s_Nbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.79
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -47.28
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3s/H2_s_Nbirad] for rate rule [N5dc_rad;N3s/H2_s_Nbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2N2(330)=HNO2(191)+NNHJ(63) 3.200000e+06 1.870 0.130
1738. NO2(26) + HNNH(104) ⇔ HNO2(191) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.2
Arrhenius(A=(15.1789,'m^3/(mol*s)'), n=1.8275, Ea=(2.31166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d/H/NonDeN;Y_rad] for rate rule [N3d/H/NonDeN;N5dc_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.75
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -7.49
! Template reaction: H_Abstraction ! Flux pairs: HNNH(104), NNHJ(63); NO2(26), HNO2(191); ! Estimated using template [N3d/H/NonDeN;Y_rad] for rate rule [N3d/H/NonDeN;N5dc_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NO2(26)+HNNH(104)=HNO2(191)+NNHJ(63) 1.517893e+07 1.828 0.553
1739. NO2(26) + H2N2(331) ⇔ HNO2(191) + NNHJ(63) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(5.98203,'m^3/(mol*s)'), n=1.92742, Ea=(-4.70733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rbirad] for rate rule [N5dc_rad;NH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -49.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rbirad] for rate rule [N5dc_rad;NH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+H2N2(331)=HNO2(191)+NNHJ(63) 5.982029e+06 1.927 -1.125
1740. NO2(26) + H2N2(332) ⇔ HNO2(191) + NNHJ(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.4+6.7
Arrhenius(A=(7.65502,'m^3/(mol*s)'), n=1.8275, Ea=(9.49768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc_H;N5dc_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.78
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -31.52
! Template reaction: H_Abstraction ! Flux pairs: H2N2(332), NNHJ(63); NO2(26), HNO2(191); ! Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc_H;N5dc_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction NO2(26)+H2N2(332)=HNO2(191)+NNHJ(63) 7.655020e+06 1.828 2.270
1741. H(29) + HNO2(191) ⇔ NO2(26) + H2(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.0+6.5+6.9
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 3073 HNO2 + H <=> H2_p + NO2_p in H_Abstraction/training This reaction matched rate rule [N5dc_H;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -33.37
S298 (cal/mol*K) = 2.83
G298 (kcal/mol) = -34.22
! Template reaction: H_Abstraction ! Flux pairs: H(29), H2(8); HNO2(191), NO2(26); ! Matched reaction 3073 HNO2 + H <=> H2_p + NO2_p in H_Abstraction/training ! This reaction matched rate rule [N5dc_H;H_rad] ! family: H_Abstraction H(29)+HNO2(191)=NO2(26)+H2(8) 2.400000e+08 1.500 4.160
1742. H(29) + HNO2(191) ⇔ H2NO2(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.95
S298 (cal/mol*K) = -21.39
G298 (kcal/mol) = -28.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO2(193); HNO2(191), H2NO2(193); ! Estimated using template [Od_R;HJ] for rate rule [Od_N5dc;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(29)+HNO2(191)=H2NO2(193) 2.370000e+08 1.630 7.339
1743. H(29) + HNO2(191) ⇔ H2NO2(403) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.3+5.5+5.6
Arrhenius(A=(1.50179e+10,'m^3/(mol*s)'), n=-1.19265, Ea=(24.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.58
S298 (cal/mol*K) = -25.22
G298 (kcal/mol) = 11.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(29), H2NO2(403); HNO2(191), H2NO2(403); ! Estimated using an average for rate rule [R_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(29)+HNO2(191)=H2NO2(403) 1.501793e+16 -1.193 5.932
1744. O2(2) + H2NO2(193) ⇔ HO2(57) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -14.30
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -14.19
! Template reaction: Disproportionation ! Flux pairs: O2(2), HO2(57); H2NO2(193), HNO2(191); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_Nrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(2)+H2NO2(193)=HO2(57)+HNO2(191) 1.144180e+13 0.000 0.000
1745. O2(2) + H2NO2(403) ⇔ HO2(57) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.7+5.3+5.5
Arrhenius(A=(2.25332e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -53.86
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(2)+H2NO2(403)=HO2(57)+HNO2(191) 2.253324e+12 0.000 7.393
1746. HO2(57) + HNO2(191) ⇔ NO2(26) + HOOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.6+6.0
Arrhenius(A=(0.215357,'m^3/(mol*s)'), n=2.15998, Ea=(17.5106,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.70
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = -16.78
! Template reaction: H_Abstraction ! Flux pairs: HO2(57), HOOH(98); HNO2(191), NO2(26); ! Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(57)+HNO2(191)=NO2(26)+HOOH(98) 2.153571e+05 2.160 4.185
1747. HN2O2(350) + H2NO2(193) ⇔ HNO2(191) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.06
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -49.41
! Template reaction: Disproportionation ! Flux pairs: HN2O2(350), HNO2(191); H2NO2(193), S(147); ! Estimated using template [N3s_rad/H/NonDeO;O_Rrad] for rate rule [N3s_rad/H/NonDeO;O_Nrad] ! Euclidian distance = 1.0 ! family: Disproportionation HN2O2(350)+H2NO2(193)=HNO2(191)+S(147) 2.900000e+04 2.690 -1.600
1748. HN2O2(350) + H2NO2(403) ⇔ HNO2(191) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.59
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -89.08
! Template reaction: Disproportionation ! Estimated using template [N3s_rad/H/NonDeO;XH_s_Rrad] for rate rule [N3s_rad/H/NonDeO;N5H_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HN2O2(350)+H2NO2(403)=HNO2(191)+S(147) 5.800000e+04 2.690 -1.600
1749. NO2(26) + S(275) ⇔ HNO2(191) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.80
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -33.54
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+S(275)=HNO2(191)+S(147) 1.600000e+06 1.870 2.100
1750. NO2(26) + S(225) ⇔ HNO2(191) + S(147) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(4.19597,'m^3/(mol*s)'), n=1.90908, Ea=(-2.13593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -40.52
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -39.90
! Template reaction: Disproportionation ! Estimated using template [Y_rad;N3H_s_Rrad] for rate rule [N5dc_rad;N3s/H/NonDe_s_Rrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation NO2(26)+S(225)=HNO2(191)+S(147) 4.195969e+06 1.909 -0.511
1751. HNO(354) + H2NO2(193) ⇔ HNO2(191) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [N3s_rad;O_Nrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -50.62
! Template reaction: Disproportionation ! Flux pairs: HNO(354), NH2OJ(283); H2NO2(193), HNO2(191); ! Estimated using an average for rate rule [N3s_rad;O_Nrad] ! Euclidian distance = 0 ! family: Disproportionation HNO(354)+H2NO2(193)=HNO2(191)+NH2OJ(283) 1.800000e+06 1.940 -1.150
1752. HNO(354) + H2NO2(403) ⇔ HNO2(191) + NH2OJ(283) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.6+6.8
Arrhenius(A=(1.81989,'m^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.20
S298 (cal/mol*K) = 3.68
G298 (kcal/mol) = -90.30
! Template reaction: Disproportionation ! Estimated using template [N3s_rad;NH_s_Rrad] for rate rule [N3s_rad;N5H_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HNO(354)+H2NO2(403)=HNO2(191)+NH2OJ(283) 1.819890e+06 1.940 -1.150
1753. HNO2(191) + NH2OJ(283) ⇔ NO2(26) + NH2OH(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.5+6.8
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-3.30536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -5.16
! Template reaction: H_Abstraction ! Flux pairs: NH2OJ(283), NH2OH(97); HNO2(191), NO2(26); ! Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] ! Euclidian distance = 2.0 ! family: H_Abstraction HNO2(191)+NH2OJ(283)=NO2(26)+NH2OH(97) 1.200000e+06 2.000 -0.790
1754. HNO2(191) + NH2OJ(283) ⇔ S(393) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.3-1.6+0.3
Arrhenius(A=(16.9762,'m^3/(mol*s)'), n=1.31929, Ea=(200.696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N5dc;OJ-Ns] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 197.4 to 200.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.17
S298 (cal/mol*K) = -44.53
G298 (kcal/mol) = 60.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(393); HNO2(191), S(393); ! Estimated using template [R_R;OJ-NonDe] for rate rule [Od_N5dc;OJ-Ns] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 197.4 to 200.7 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2OJ(283)=S(393) 1.697616e+07 1.319 47.968
1755. HNO2(191) + NH2OJ(283) ⇔ S(413) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.3-3.0-0.8
Arrhenius(A=(8.48808,'m^3/(mol*s)'), n=1.31929, Ea=(233.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-NonDe] for rate rule [R_R;OJ-Ns] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 228.6 to 233.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.64
S298 (cal/mol*K) = -46.04
G298 (kcal/mol) = 68.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(413); HNO2(191), S(413); ! Estimated using template [R_R;OJ-NonDe] for rate rule [R_R;OJ-Ns] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 228.6 to 233.0 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2OJ(283)=S(413) 8.488080e+06 1.319 55.696
1756. NO2(26) + H3NO(358) ⇔ HNO2(191) + NH2OJ(283) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.0+6.5+6.8
Arrhenius(A=(11.4825,'m^3/(mol*s)'), n=1.8275, Ea=(9.49768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N5_H;Y_rad] for rate rule [N5_H;N5dc_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.97
S298 (cal/mol*K) = 81.62
G298 (kcal/mol) = -38.29
! Template reaction: H_Abstraction ! Flux pairs: H3NO(358), NH2OJ(283); NO2(26), HNO2(191); ! Estimated using template [N5_H;Y_rad] for rate rule [N5_H;N5dc_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction NO2(26)+H3NO(358)=HNO2(191)+NH2OJ(283) 1.148253e+07 1.828 2.270
1757. HNO2(191) + NH2OJ(283) ⇔ S(414) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.3+2.0+3.7
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(166.803,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N5dc;NJ] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 161.9 to 166.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.70
S298 (cal/mol*K) = -44.54
G298 (kcal/mol) = 51.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(414); HNO2(191), S(414); ! Estimated using template [Od_R;YJ] for rate rule [Od_N5dc;NJ] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 161.9 to 166.8 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2OJ(283)=S(414) 2.339932e+07 2.021 39.867
1758. HNO2(191) + NH2OJ(283) ⇔ S(415) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.5-4.2-1.4
Arrhenius(A=(0.000614,'m^3/(mol*s)'), n=2.756, Ea=(279.125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_R;NJ] Euclidian distance = 0 family: R_Addition_MultipleBond Ea raised from 273.5 to 279.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.37
S298 (cal/mol*K) = -46.88
G298 (kcal/mol) = 79.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: NH2OJ(283), S(415); HNO2(191), S(415); ! Estimated using an average for rate rule [R_R;NJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond ! Ea raised from 273.5 to 279.1 kJ/mol to match endothermicity of reaction. HNO2(191)+NH2OJ(283)=S(415) 6.140000e+02 2.756 66.712
1759. NO(5) + H2NO2(193) ⇔ HNO(65) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.2
Arrhenius(A=(0.014,'m^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -13.66
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -12.97
! Template reaction: Disproportionation ! Flux pairs: NO(5), HNO2(191); H2NO2(193), HNO(65); ! Estimated using template [N3d_rad;O_Rrad] for rate rule [N3d_rad/O;O_Nrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation NO(5)+H2NO2(193)=HNO(65)+HNO2(191) 1.400000e+04 2.690 -1.610
1760. NO(5) + H2NO2(403) ⇔ HNO(65) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.9+7.1
Arrhenius(A=(0.225736,'m^3/(mol*s)'), n=2.315, Ea=(-5.77392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.19
S298 (cal/mol*K) = 1.49
G298 (kcal/mol) = -52.64
! Template reaction: Disproportionation ! Estimated using average of templates [N3_rad;NH_s_Rrad] + [N3d_rad;XH_s_Rrad] for rate rule [N3d_rad/O;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO(5)+H2NO2(403)=HNO(65)+HNO2(191) 2.257364e+05 2.315 -1.380
1761. NO2(26) + HNOHJ(355) ⇔ HNO(65) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -16.01
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+HNOHJ(355)=HNO(65)+HNO2(191) 1.600000e+06 1.870 2.100
1762. NO2(26) + H2NO2(193) ⇔ HNO2(191) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.4+5.8+6.1
Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.88
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -34.38
! Template reaction: Disproportionation ! Flux pairs: NO2(26), HNO2(191); H2NO2(193), HNO2(191); ! Estimated using template [Y_rad;O_Nrad] for rate rule [N5dc_rad;O_Nrad] ! Euclidian distance = 2.0 ! family: Disproportionation NO2(26)+H2NO2(193)=HNO2(191)+HNO2(191) 1.600000e+06 1.870 2.100
1763. NO2(26) + H2NO2(403) ⇔ HNO2(191) + HNO2(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.1+7.4
Arrhenius(A=(8.57489,'m^3/(mol*s)'), n=1.9216, Ea=(-2.95768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.41
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -74.05
! Template reaction: Disproportionation ! Estimated using template [Y_rad;NH_s_Rrad] for rate rule [N5dc_rad;N5H_s_Rrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation NO2(26)+H2NO2(403)=HNO2(191)+HNO2(191) 8.574887e+06 1.922 -0.707
1765. X(1) + NO3JX(254) ⇔ OX(10) + NO2JX(235) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.8+13.2+13.9
SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(83,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-N=O;VacantSite Exact match found for rate rule [O-N=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -58.07
S298 (cal/mol*K) = -15.92
G298 (kcal/mol) = -53.32
! Template reaction: Surface_Dissociation ! Flux pairs: NO3JX(254), NO2JX(235); NO3JX(254), OX(10); ! From training reaction 34 used for O-N=O;VacantSite ! Exact match found for rate rule [O-N=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO3JX(254)=OX(10)+NO2JX(235) 1.290000e+20 0.000 19.837
1766. HNO2(264) + NH2_X(35) ⇔ NO2JX(235) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+14.3+15.0+15.4
SurfaceArrhenius(A=(8.45e+19,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 8 used for N-H;*NH2 Exact match found for rate rule [N-H;*NH2] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -28.91
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -26.84
! Template reaction: Surface_Abstraction_Single_vdW ! From training reaction 8 used for N-H;*NH2 ! Exact match found for rate rule [N-H;*NH2] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW HNO2(264)+NH2_X(35)=NO2JX(235)+NH3_X(22) 8.450000e+19 0.156 9.686
1767. HX(9) + SX(262) ⇔ NO2JX(235) + NH3_X(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -42.25
S298 (cal/mol*K) = -8.39
G298 (kcal/mol) = -39.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(9)+SX(262)=NO2JX(235)+NH3_X(22) 9.486980e+20 0.069 8.789
1768. NH_X(37) + HNO2(264) ⇔ NO2JX(235) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.9
SurfaceArrhenius(A=(4.15895e+13,'m^2/(mol*s)'), n=0.820356, Ea=(91.6797,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 42 used for N-R;*=NH Exact match found for rate rule [N-R;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.26
S298 (cal/mol*K) = -13.82
G298 (kcal/mol) = -13.14
! Template reaction: Surface_Abstraction_vdW ! From training reaction 42 used for N-R;*=NH ! Exact match found for rate rule [N-R;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(37)+HNO2(264)=NO2JX(235)+NH2_X(35) 4.158951e+17 0.820 21.912
1769. X(1) + X(1) + S(276) ⇔ NO2JX(235) + NH2_X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -49.38
S298 (cal/mol*K) = -49.27
G298 (kcal/mol) = -34.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(276), NO2JX(235); S(276), NH2_X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(276)=NO2JX(235)+NH2_X(35) 3.046e-02 0.077 4.500 STICK
1770. NO2JX(235) + NH2_X(35) ⇔ X(1) + SX(417) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+3.3+8.3+10.8
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(282.588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*N;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 67.54
S298 (cal/mol*K) = 8.46
G298 (kcal/mol) = 65.02
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NH2_X(35), SX(417); NO2JX(235), SX(417); ! Estimated using an average for rate rule [*N;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta NO2JX(235)+NH2_X(35)=X(1)+SX(417) 3.309762e+21 0.196 67.540
1771. X(1) + SX(262) ⇔ NO2JX(235) + NH2_X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -30.62
S298 (cal/mol*K) = -16.49
G298 (kcal/mol) = -25.71
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(262), NO2JX(235); SX(262), NH2_X(35); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(262)=NO2JX(235)+NH2_X(35) 6.610000e+17 1.589 15.913
1772. NO2JX(235) + HX(9) ⇔ X(1) + HNO2X(255) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+12.1+14.2+15.2
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(114.453,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [*N;H-*] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 26.79
S298 (cal/mol*K) = 7.00
G298 (kcal/mol) = 24.70
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(9), HNO2X(255); NO2JX(235), HNO2X(255); ! Estimated using an average for rate rule [*N;H-*] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta NO2JX(235)+HX(9)=X(1)+HNO2X(255) 3.309762e+21 0.196 27.355
1773. X(1) + HNO2(264) ⇔ NO2JX(235) + HX(9) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.0+12.6+13.4
SurfaceArrhenius(A=(7.51667e+19,'cm^2/(mol*s)'), n=0, Ea=(93,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 11 used for N-H;VacantSite Exact match found for rate rule [N-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.28
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = -12.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HNO2(264), HX(9); HNO2(264), NO2JX(235); ! From training reaction 11 used for N-H;VacantSite ! Exact match found for rate rule [N-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HNO2(264)=NO2JX(235)+HX(9) 7.516667e+19 0.000 22.228
1774. OX(10) + HNO2(264) ⇔ NO2JX(235) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.0+14.2+14.8
SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 8 used for N-R;*=O Exact match found for rate rule [N-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.51
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = -11.34
! Template reaction: Surface_Abstraction_vdW ! From training reaction 8 used for N-R;*=O ! Exact match found for rate rule [N-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(10)+HNO2(264)=NO2JX(235)+HOX(13) 3.366667e+20 0.000 16.143
1775. NO2JX(235) + HOX(13) ⇔ X(1) + HNO3X(418) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+3.1+8.1+10.6
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(288.22,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 287.2 to 288.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.65
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = 67.25
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(13), HNO3X(418); NO2JX(235), HNO3X(418); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 287.2 to 288.2 kJ/mol to match endothermicity of reaction. NO2JX(235)+HOX(13)=X(1)+HNO3X(418) 3.309762e+21 0.196 68.886
1776. HOX(13) + HNO2(264) ⇔ NO2JX(235) + H2OX(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [N-H;*O-H] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -36.56
S298 (cal/mol*K) = -2.25
G298 (kcal/mol) = -35.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using an average for rate rule [N-H;*O-H] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW HOX(13)+HNO2(264)=NO2JX(235)+H2OX(14) 6.566667e+21 0.000 8.072
1777. N_X(23) + HNO2(264) ⇔ NO2JX(235) + NH_X(37) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.9+11.0+12.1
SurfaceArrhenius(A=(3.17675e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 50 used for N-R;*#N Exact match found for rate rule [N-R;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -15.80
G298 (kcal/mol) = -18.23
! Template reaction: Surface_Abstraction_vdW ! From training reaction 50 used for N-R;*#N ! Exact match found for rate rule [N-R;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N_X(23)+HNO2(264)=NO2JX(235)+NH_X(37) 3.176748e+18 0.209 28.348
1778. X(1) + SX(265) ⇔ NO2JX(235) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.33
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -45.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(265), NO2JX(235); SX(265), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(265)=NO2JX(235)+NH_X(37) 1.340000e+17 1.942 29.058
1779. NO2JX(235) + NHO_X(51) ⇔ NO_X(24) + HNO2(264) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+14.3+15.0+15.4
SurfaceArrhenius(A=(8.45e+19,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [N-H;*N] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -0.28
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -1.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using an average for rate rule [N-H;*N] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW NO2JX(235)+NHO_X(51)=NO_X(24)+HNO2(264) 8.450000e+19 0.156 9.686
1780. NO2NO(238) + HX(9) ⇔ NO2JX(235) + NHO_X(51) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.3+15.9+16.2
SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -49.29
S298 (cal/mol*K) = -10.74
G298 (kcal/mol) = -46.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO2NO(238)+HX(9)=NO2JX(235)+NHO_X(51) 9.486980e+20 0.069 8.789
1781. NO2JX(235) + NHO_X(51) ⇔ X(1) + SX(243) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+4.5+8.0+9.8
SurfaceArrhenius(A=(8.99021e+14,'m^2/(mol*s)'), n=0.0334387, Ea=(201.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;Adsorbate1] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 48.26
S298 (cal/mol*K) = 13.11
G298 (kcal/mol) = 44.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2JX(235), SX(243); NHO_X(51), SX(243); ! Estimated using template [O;Adsorbate1] for rate rule [HNO;Adsorbate1] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW NO2JX(235)+NHO_X(51)=X(1)+SX(243) 8.990207e+18 0.033 48.264
1782. NO2JX(235) + NHO_X(51) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+3.9+6.1
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;Adsorbate1] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 58.39
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = 59.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2JX(235), SX(266); NHO_X(51), SX(266); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;Adsorbate1] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW NO2JX(235)+NHO_X(51)=X(1)+SX(266) 1.007683e+16 0.178 59.585
1783. NO_X(24) + NO2JX(235) ⇔ X(1) + N2O3X(269) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.5+8.3+10.7
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(273.814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*N;Adsorbate2] Euclidian distance = 0 family: Surface_Dissociation_Beta Ea raised from 271.8 to 273.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.97
S298 (cal/mol*K) = 13.76
G298 (kcal/mol) = 60.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NO2JX(235), N2O3X(269); NO_X(24), N2O3X(269); ! Estimated using an average for rate rule [*N;Adsorbate2] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta ! Ea raised from 271.8 to 273.8 kJ/mol to match endothermicity of reaction. NO_X(24)+NO2JX(235)=X(1)+N2O3X(269) 1.654881e+21 0.196 65.443
1784. NO_X(24) + NO2JX(235) ⇔ X(1) + N2O3X(419) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+1.3+7.0+9.8
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(321.313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*N;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 76.80
S298 (cal/mol*K) = 8.51
G298 (kcal/mol) = 74.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NO_X(24), N2O3X(419); NO2JX(235), N2O3X(419); ! Estimated using an average for rate rule [*N;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta NO_X(24)+NO2JX(235)=X(1)+N2O3X(419) 3.309762e+21 0.196 76.796
1785. X(1) + NO2NO(238) ⇔ NO_X(24) + NO2JX(235) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.1+16.5+17.3
SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -66.86
S298 (cal/mol*K) = -21.24
G298 (kcal/mol) = -60.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: NO2NO(238), NO2JX(235); NO2NO(238), NO_X(24); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+NO2NO(238)=NO_X(24)+NO2JX(235) 6.610000e+17 1.589 15.913
1786. X(1) + SX(234) ⇔ NOX2(119) + NO2JX(235) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.75
S298 (cal/mol*K) = -13.39
G298 (kcal/mol) = -55.76
! Template reaction: Surface_Dissociation ! Flux pairs: SX(234), NO2JX(235); SX(234), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(234)=NOX2(119)+NO2JX(235) 1.340000e+17 1.942 29.058
1787. NOX2(119) + NO2JX(235) ⇔ X(1) + SX(420) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-7.5+1.1+5.4
SurfaceArrhenius(A=(3.30976e+17,'m^2/(mol*s)'), n=0.195797, Ea=(490.072,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 489.3 to 490.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.95
S298 (cal/mol*K) = 12.53
G298 (kcal/mol) = 113.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NOX2(119), SX(420); NO2JX(235), SX(420); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 489.3 to 490.1 kJ/mol to match endothermicity of reaction. NOX2(119)+NO2JX(235)=X(1)+SX(420) 3.309762e+21 0.196 117.130
1788. OX(10) + NO2NO(238) ⇔ NO2JX(235) + NO2_X(25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.0+14.2+14.8
SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-N;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.09
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -31.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-N;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(10)+NO2NO(238)=NO2JX(235)+NO2_X(25) 3.366667e+20 0.000 16.143
1789. X(1) + N2O2X(237) ⇔ N_X(23) + NO2JX(235) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.5+12.8+14.0
SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0.559, Ea=(130.262,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 53 used for N-N;VacantSite Exact match found for rate rule [N-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.14
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -62.88
! Template reaction: Surface_Dissociation ! Flux pairs: N2O2X(237), NO2JX(235); N2O2X(237), N_X(23); ! From training reaction 53 used for N-N;VacantSite ! Exact match found for rate rule [N-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+N2O2X(237)=N_X(23)+NO2JX(235) 4.030000e+19 0.559 31.133
1790. NO2NO(238) + HOX(13) ⇔ NO2JX(235) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -11.43
G298 (kcal/mol) = -37.42
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO2NO(238)+HOX(13)=NO2JX(235)+HONO(113) 6.566667e+21 0.000 8.072
1791. NO2_X(25) + HNO2(264) ⇔ NO2JX(235) + HONO(113) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+17,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-H;*O] for rate rule [N-H;*O-N] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -21.24
S298 (cal/mol*K) = -12.39
G298 (kcal/mol) = -17.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-H;*O] for rate rule [N-H;*O-N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO2_X(25)+HNO2(264)=NO2JX(235)+HONO(113) 6.566667e+21 0.000 8.072
1792. O2(S)(72) + HNO2(264) ⇔ NO2JX(235) + HO2X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.0+14.4+14.7
SurfaceArrhenius(A=(1.97449e+15,'m^2/(mol*s)'), n=0.0102509, Ea=(25.5277,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -69.72
S298 (cal/mol*K) = -24.14
G298 (kcal/mol) = -62.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;N-R] for rate rule [O=O;N-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O2(S)(72)+HNO2(264)=NO2JX(235)+HO2X(95) 1.974492e+19 0.010 6.101
1793. NO3JX(254) + HNO2(264) ⇔ NO2JX(235) + NO2OH(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.6+16.9
SurfaceArrhenius(A=(6.56667e+17,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-H;*O] for rate rule [N-H;*O-N] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -45.84
S298 (cal/mol*K) = -13.78
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-H;*O] for rate rule [N-H;*O-N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW NO3JX(254)+HNO2(264)=NO2JX(235)+NO2OH(256) 6.566667e+21 0.000 8.072
1794. NO2JX(235) + HNO(65) ⇔ SX(243) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.33
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = 14.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(243); NO2JX(235), SX(243); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond NO2JX(235)+HNO(65)=SX(243) 5.000e-02 0.000 17.462 STICK
1795. NO2JX(235) + HNO(65) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(82.1834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 77.2 to 82.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.45
S298 (cal/mol*K) = -37.18
G298 (kcal/mol) = 29.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(266); NO2JX(235), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 77.2 to 82.2 kJ/mol to match endothermicity of reaction. NO2JX(235)+HNO(65)=SX(266) 5.000e-02 0.000 19.642 STICK
1797. NO2X2(416) ⇔ NO2X2(421) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-10.0-2.7+1.0
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(422.268,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 413.5 to 422.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.84
S298 (cal/mol*K) = -72.99
G298 (kcal/mol) = 120.59
! Template reaction: Surface_Migration ! Flux pairs: NO2X2(416), NO2X2(421); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 413.5 to 422.3 kJ/mol to match endothermicity of reaction. NO2X2(416)=NO2X2(421) 1.112889e+12 0.000 100.924
1798. X(1) + NO2X2(416) ⇔ OX(10) + NOX2(422) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.2+12.8+13.6
SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(94.4822,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 22.58
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = 23.24
! Template reaction: Surface_Dissociation ! Flux pairs: NO2X2(416), OX(10); NO2X2(416), NOX2(422); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO2X2(416)=OX(10)+NOX2(422) 1.290000e+20 0.000 22.582
1799. X(1) + NO2X2(416) ⇔ O(T)XX(75) + NO_X(24) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 25.48
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = 25.72
! Template reaction: Surface_Dissociation ! Flux pairs: NO2X2(416), NO_X(24); NO2X2(416), O(T)XX(75); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO2X2(416)=O(T)XX(75)+NO_X(24) 1.340000e+17 1.942 29.058
1801. NO3X3(423) ⇔ OX(10) + NO2X2(416) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+8.9+10.2+10.9
SurfaceArrhenius(A=(8.78e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -69.45
S298 (cal/mol*K) = -7.19
G298 (kcal/mol) = -67.30
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: NO3X3(423), NO2X2(416); NO3X3(423), OX(10); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation NO3X3(423)=OX(10)+NO2X2(416) 8.780000e+11 0.299 18.219
1802. X(1) + NO3X2(424) ⇔ OX(10) + NO2X2(416) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.2+14.5+15.8
SurfaceArrhenius(A=(1.23586e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -87.57
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -85.81
! Template reaction: Surface_Dissociation ! Flux pairs: NO3X2(424), NO2X2(416); NO3X2(424), OX(10); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO3X2(424)=OX(10)+NO2X2(416) 1.235858e+21 0.624 31.096
1803. NO2X2(416) + NH3_X(22) ⇔ SX(401) + NH2_X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.5+11.8+12.9
SurfaceArrhenius(A=(1.23069e+14,'m^2/(mol*s)'), n=0.632093, Ea=(123.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N-R;*N] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.66
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 1.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [N-R;*N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW NO2X2(416)+NH3_X(22)=SX(401)+NH2_X(35) 1.230689e+18 0.632 29.567
1804. NO2X2(416) + NH3_X(22) ⇔ HX(9) + SX(425) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.1+12.1+13.1
SurfaceArrhenius(A=(1.27383e+13,'m^2/(mol*s)'), n=0.805603, Ea=(103.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*N] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.68
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = 14.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW NO2X2(416)+NH3_X(22)=HX(9)+SX(425) 1.273833e+17 0.806 24.724
1805. OX(10) + NO3X3(423) ⇔ O2_ads(71) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.2
SurfaceArrhenius(A=(4.96271e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.39
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -27.83
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), O2_ads(71); NO3X3(423), NO2X2(416); ! Estimated using template [O;Donating] for rate rule [O;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(10)+NO3X3(423)=O2_ads(71)+NO2X2(416) 4.962705e+21 0.000 13.895
1806. NO2X2(416) + NH2_X(35) ⇔ NH_X(37) + SX(401) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+13.3+14.6+15.3
SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;*-N-H] for rate rule [N=*;*-N-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.31
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -11.93
! Template reaction: Surface_Abstraction ! Flux pairs: NH2_X(35), NH_X(37); NO2X2(416), SX(401); ! Estimated using template [Abstracting;*-N-H] for rate rule [N=*;*-N-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction NO2X2(416)+NH2_X(35)=NH_X(37)+SX(401) 2.220000e+21 0.000 18.680
1807. X(1) + SX(425) ⇔ NO2X2(416) + NH2_X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -0.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(425), NH2_X(35); SX(425), NO2X2(416); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(425)=NO2X2(416)+NH2_X(35) 1.340000e+17 1.942 29.058
1808. X(1) + SX(401) ⇔ NO2X2(416) + HX(9) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 12.29
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = 12.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(401), HX(9); SX(401), NO2X2(416); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(401)=NO2X2(416)+HX(9) 1.340000e+17 1.942 29.058
1809. NO2X2(416) + HOX(13) ⇔ OX(10) + SX(401) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;*OH] for rate rule [N=*;*OH] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.06
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -13.73
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(13), OX(10); NO2X2(416), SX(401); ! Estimated using template [Abstracting;*OH] for rate rule [N=*;*OH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction NO2X2(416)+HOX(13)=OX(10)+SX(401) 5.296934e+21 -0.037 14.364
1810. X(1) + SX(253) ⇔ NO2X2(416) + HOX(13) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.83
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = 2.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(253), HOX(13); SX(253), NO2X2(416); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(253)=NO2X2(416)+HOX(13) 1.340000e+17 1.942 29.058
1811. NO2X2(416) + H2OX(14) ⇔ HOX(13) + SX(401) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+10.4+12.0+12.9
SurfaceArrhenius(A=(7.40303e+11,'m^2/(mol*s)'), n=0.998699, Ea=(86.2791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = 10.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NO2X2(416)+H2OX(14)=HOX(13)+SX(401) 7.403028e+15 0.999 20.621
1812. NO2X2(416) + H2OX(14) ⇔ HX(9) + SX(253) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+9.9+11.9+12.9
SurfaceArrhenius(A=(8.49222e+12,'m^2/(mol*s)'), n=0.805603, Ea=(103.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.45
S298 (cal/mol*K) = -15.13
G298 (kcal/mol) = 20.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NO2X2(416)+H2OX(14)=HX(9)+SX(253) 8.492221e+16 0.806 24.724
1813. OX(10) + SX(426) ⇔ NO2X2(416) + NH_X(37) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.00
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -20.35
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NO2X2(416); SX(426), NH_X(37); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(426)=NO2X2(416)+NH_X(37) 2.481353e+21 0.000 13.895
1814. NO_X(24) + HNOXX(100) ⇔ NO2X2(416) + NH_X(37) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -4.94
! Template reaction: Surface_Abstraction ! Flux pairs: NO_X(24), NO2X2(416); HNOXX(100), NH_X(37); ! Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction NO_X(24)+HNOXX(100)=NO2X2(416)+NH_X(37) 3.534912e+21 -0.017 14.114
1815. NO2X2(416) + NH_X(37) ⇔ N_X(23) + SX(401) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.4+12.1+13.5
SurfaceArrhenius(A=(3.14e+21,'cm^2/(mol*s)'), n=0, Ea=(154.384,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;*=N-H] for rate rule [N=*;*=N-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -6.84
! Template reaction: Surface_Abstraction ! Flux pairs: NH_X(37), N_X(23); NO2X2(416), SX(401); ! Estimated using template [Abstracting;*=N-H] for rate rule [N=*;*=N-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction NO2X2(416)+NH_X(37)=N_X(23)+SX(401) 3.140000e+21 0.000 36.899
1816. SX(427) ⇔ NO2X2(416) + NH_X(37) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -86.69
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(427), NO2X2(416); SX(427), NH_X(37); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(427)=NO2X2(416)+NH_X(37) 4.390000e+11 0.299 18.219
1817. X(1) + SX(428) ⇔ NO2X2(416) + NH_X(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -81.52
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -79.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(428), NO2X2(416); SX(428), NH_X(37); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(428)=NO2X2(416)+NH_X(37) 1.340000e+17 1.942 29.058
1818. NO2X2(416) + NHO_X(51) ⇔ NO_X(24) + SX(401) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.0+11.3+12.5
SurfaceArrhenius(A=(4.1023e+13,'m^2/(mol*s)'), n=0.632093, Ea=(123.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N-R;*N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.85
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -26.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [N-R;*N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NO2X2(416)+NHO_X(51)=NO_X(24)+SX(401) 4.102297e+17 0.632 29.567
1819. NO2X2(416) + NHO_X(51) ⇔ SX(233) + HX(9) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.6+11.6+12.6
SurfaceArrhenius(A=(4.24611e+12,'m^2/(mol*s)'), n=0.805603, Ea=(103.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 21.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NO2X2(416)+NHO_X(51)=SX(233)+HX(9) 4.246110e+16 0.806 24.724
1820. NO2X2(416) + NHO_X(51) ⇔ X(1) + SX(429) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.4+5.8+8.5
SurfaceArrhenius(A=(1.00741e+17,'m^2/(mol*s)'), n=-0.128799, Ea=(309.672,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW Ea raised from 309.4 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.96
S298 (cal/mol*K) = -3.06
G298 (kcal/mol) = 74.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2X2(416), SX(429); NHO_X(51), SX(429); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 309.4 to 309.7 kJ/mol to match endothermicity of reaction. NO2X2(416)+NHO_X(51)=X(1)+SX(429) 1.007409e+21 -0.129 74.013
1821. NO2X2(416) + NHO_X(51) ⇔ X(1) + SX(430) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-9.7-2.3+1.5
SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(426.291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 425.9 to 426.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.80
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 103.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2X2(416), SX(430); NHO_X(51), SX(430); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 425.9 to 426.3 kJ/mol to match endothermicity of reaction. NO2X2(416)+NHO_X(51)=X(1)+SX(430) 1.007683e+16 0.178 101.886
1822. NO2X2(416) + NHO_X(51) ⇔ OX(10) + SX(431) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+8.5+11.1+12.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(149.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 35.70
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = 37.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NO2X2(416)+NHO_X(51)=OX(10)+SX(431) 1.814000e+20 0.000 35.700
1823. NO2X2(416) + NHO_X(51) ⇔ NO_X(24) + SX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.0+10.7+12.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(158.775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.95
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = 37.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NO2X2(416)+NHO_X(51)=NO_X(24)+SX(111) 1.814000e+20 0.000 37.948
1824. NO2X2(416) + NHO_X(51) ⇔ OX(10) + SX(428) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+2.2+6.6+8.8
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(251.144,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.02
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = 62.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW NO2X2(416)+NHO_X(51)=OX(10)+SX(428) 1.075000e+19 0.097 60.025
1825. NO2X2(416) + NHO_X(51) ⇔ NO_X(24) + SX(102) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+4.4+8.2+10.1
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(218.062,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.12
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = 54.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NO2X2(416)+NHO_X(51)=NO_X(24)+SX(102) 4.415937e+19 0.049 52.118
1826. X(1) + SX(233) ⇔ NO_X(24) + NO2X2(416) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.29
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -35.46
! Template reaction: Surface_Dissociation ! Flux pairs: SX(233), NO_X(24); SX(233), NO2X2(416); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(233)=NO_X(24)+NO2X2(416) 1.340000e+17 1.942 29.058
1827. NO_X(24) + NO2X2(416) ⇔ X(1) + SX(420) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-6.0+2.0+6.0
SurfaceArrhenius(A=(1.65488e+17,'m^2/(mol*s)'), n=0.195797, Ea=(455.411,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 453.4 to 455.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.37
S298 (cal/mol*K) = 13.24
G298 (kcal/mol) = 104.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: NO2X2(416), SX(420); NO_X(24), SX(420); ! Estimated using template [*N;Adsorbate2] for rate rule [*N;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 453.4 to 455.4 kJ/mol to match endothermicity of reaction. NO_X(24)+NO2X2(416)=X(1)+SX(420) 1.654881e+21 0.196 108.846
1828. OX(10) + SX(432) ⇔ NOX2(119) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.08
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -90.30
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NO2X2(416); SX(432), NOX2(119); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(432)=NOX2(119)+NO2X2(416) 2.481353e+21 0.000 13.895
1829. NO_X(24) + NO2X3(129) ⇔ NOX2(119) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.3
SurfaceArrhenius(A=(7.06982e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -57.96
S298 (cal/mol*K) = -11.68
G298 (kcal/mol) = -54.48
! Template reaction: Surface_Abstraction ! Flux pairs: NO_X(24), NO2X2(416); NO2X3(129), NOX2(119); ! Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction NO_X(24)+NO2X3(129)=NOX2(119)+NO2X2(416) 7.069825e+21 -0.017 14.114
1830. OX(10) + SX(433) ⇔ NOX2(119) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -124.18
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -124.00
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NOX2(119); SX(433), NO2X2(416); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(433)=NOX2(119)+NO2X2(416) 2.481353e+21 0.000 13.895
1831. N_X(23) + NO3X3(423) ⇔ NOX2(119) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.3
SurfaceArrhenius(A=(7.06982e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -66.24
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -66.50
! Template reaction: Surface_Abstraction ! Flux pairs: N_X(23), NOX2(119); NO3X3(423), NO2X2(416); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*R-O] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction N_X(23)+NO3X3(423)=NOX2(119)+NO2X2(416) 7.069825e+21 -0.017 14.114
1832. SX(434) ⇔ NOX2(119) + NO2X2(416) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -116.54
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -113.89
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(434), NO2X2(416); SX(434), NOX2(119); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(434)=NOX2(119)+NO2X2(416) 4.390000e+11 0.299 18.219
1833. X(1) + SX(435) ⇔ NOX2(119) + NO2X2(416) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -129.47
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -124.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(435), NO2X2(416); SX(435), NOX2(119); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(435)=NOX2(119)+NO2X2(416) 1.340000e+17 1.942 29.058
1834. X(1) + SX(436) ⇔ NOX2(119) + NO2X2(416) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -129.07
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -127.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(436), NOX2(119); SX(436), NO2X2(416); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(436)=NOX2(119)+NO2X2(416) 1.340000e+17 1.942 29.058
1835. OX(10) + SX(233) ⇔ NO2_X(25) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.52
S298 (cal/mol*K) = 5.43
G298 (kcal/mol) = -6.14
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NO2_X(25); SX(233), NO2X2(416); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(233)=NO2_X(25)+NO2X2(416) 2.481353e+21 0.000 13.895
1836. N_X(23) + NO2X2(416) ⇔ OX(10) + N2OXX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*-O-N] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.32
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = -19.46
! Template reaction: Surface_Abstraction ! Flux pairs: NO2X2(416), OX(10); N_X(23), N2OXX(56); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*-O-N] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction N_X(23)+NO2X2(416)=OX(10)+N2OXX(56) 3.534912e+21 -0.017 14.114
1838. SX(433) ⇔ N_X(23) + NO2X2(416) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.6+9.9+10.6
SurfaceArrhenius(A=(4.39e+11,'1/s'), n=0.299, Ea=(76.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -127.39
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -124.80
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(433), NO2X2(416); SX(433), N_X(23); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(433)=N_X(23)+NO2X2(416) 4.390000e+11 0.299 18.219
1839. X(1) + SX(437) ⇔ N_X(23) + NO2X2(416) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.6+15.1+16.4
SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -64.87
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -60.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(437), NO2X2(416); SX(437), N_X(23); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(437)=N_X(23)+NO2X2(416) 1.340000e+17 1.942 29.058
1840. NO2X2(416) + N2_X(50) ⇔ NO_X(24) + N2OX2(158) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.4+8.3+10.3
SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(224.028,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 222.1 to 224.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.09
S298 (cal/mol*K) = -23.88
G298 (kcal/mol) = 60.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 222.1 to 224.0 kJ/mol to match endothermicity of reaction. NO2X2(416)+N2_X(50)=NO_X(24)+N2OX2(158) 8.831874e+19 0.049 53.544
1841. NO2X2(416) + HONO(113) ⇔ SX(233) + HOX(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.1+11.7+12.6
SurfaceArrhenius(A=(3.70151e+11,'m^2/(mol*s)'), n=0.998699, Ea=(86.2791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*N] for rate rule [O-N=R;*N] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.25
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = 12.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*N] for rate rule [O-N=R;*N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW NO2X2(416)+HONO(113)=SX(233)+HOX(13) 3.701514e+15 0.999 20.621
1842. NO2X2(416) + HONO(113) ⇔ NO2_X(25) + SX(401) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.1+11.7+12.6
SurfaceArrhenius(A=(3.70151e+11,'m^2/(mol*s)'), n=0.998699, Ea=(86.2791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.33
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NO2X2(416)+HONO(113)=NO2_X(25)+SX(401) 3.701514e+15 0.999 20.621
1843. NO2X2(416) + HONO(113) ⇔ NO_X(24) + SX(253) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.0+11.3+12.5
SurfaceArrhenius(A=(4.1023e+13,'m^2/(mol*s)'), n=0.632093, Ea=(123.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;*N] for rate rule [N-O;*N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -12.14
G298 (kcal/mol) = -25.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*N] for rate rule [N-O;*N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NO2X2(416)+HONO(113)=NO_X(24)+SX(253) 4.102297e+17 0.632 29.567
1844. NO2X2(416) + HONO(113) ⇔ OX(10) + SX(438) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+6.2+9.6+11.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(192.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 190.4 to 192.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.50
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = 47.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 190.4 to 192.3 kJ/mol to match endothermicity of reaction. NO2X2(416)+HONO(113)=OX(10)+SX(438) 1.814000e+20 0.000 45.964
1845. NO2X2(416) + HONO(113) ⇔ NO_X(24) + SX(181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.2+13.6+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.5613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 76.9 to 77.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = 17.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 76.9 to 77.6 kJ/mol to match endothermicity of reaction. NO2X2(416)+HONO(113)=NO_X(24)+SX(181) 1.814000e+20 0.000 18.538
1846. NO2X2(416) + HONO(113) ⇔ OX(10) + SX(439) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+3.0+7.1+9.2
SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(236.611,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 234.2 to 236.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.99
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 57.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 234.2 to 236.6 kJ/mol to match endothermicity of reaction. NO2X2(416)+HONO(113)=OX(10)+SX(439) 1.075000e+19 0.097 56.551
1847. NO2X2(416) + HONO(113) ⇔ NO_X(24) + SX(182) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+7.7+10.4+11.8
SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(155.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW Ea raised from 152.9 to 155.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.55
S298 (cal/mol*K) = -10.26
G298 (kcal/mol) = 39.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 152.9 to 155.2 kJ/mol to match endothermicity of reaction. NO2X2(416)+HONO(113)=NO_X(24)+SX(182) 4.415937e+19 0.049 37.084
1848. NO2X2(416) + HO2X(95) ⇔ OX(10) + SX(253) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N=*;*O-OH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.79
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -41.21
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(95), OX(10); NO2X2(416), SX(253); ! Estimated using template [Abstracting;Donating] for rate rule [N=*;*O-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction NO2X2(416)+HO2X(95)=OX(10)+SX(253) 3.534912e+21 -0.017 14.114
1849. O2(S)(72) + SX(401) ⇔ NO2X2(416) + HO2X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -40.15
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -37.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=O;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2(S)(72)+SX(401)=NO2X2(416)+HO2X(95) 3.628000e+20 0.000 9.685
1850. NO2X2(416) + NO2OH(256) ⇔ NO3JX(254) + SX(401) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.1+11.7+12.6
SurfaceArrhenius(A=(3.70151e+11,'m^2/(mol*s)'), n=0.998699, Ea=(86.2791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.27
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 16.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NO2X2(416)+NO2OH(256)=NO3JX(254)+SX(401) 3.701514e+15 0.999 20.621
1851. NO2X2(416) + NO2OH(256) ⇔ NO2JX(235) + SX(253) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.0+11.3+12.5
SurfaceArrhenius(A=(4.1023e+13,'m^2/(mol*s)'), n=0.632093, Ea=(123.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;*N] for rate rule [N-O;*N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.57
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -25.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*N] for rate rule [N-O;*N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NO2X2(416)+NO2OH(256)=NO2JX(235)+SX(253) 4.102297e+17 0.632 29.567
1852. NO2X2(416) + HNO(65) ⇔ SX(429) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(147.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 142.3 to 147.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.02
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = 44.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(429); NO2X2(416), SX(429); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 142.3 to 147.2 kJ/mol to match endothermicity of reaction. NO2X2(416)+HNO(65)=SX(429) 5.000e-02 0.000 35.172 STICK
1853. NO2X2(416) + HNO(65) ⇔ SX(430) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(263.78,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 258.8 to 263.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.86
S298 (cal/mol*K) = -37.70
G298 (kcal/mol) = 73.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HNO(65), SX(430); NO2X2(416), SX(430); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 258.8 to 263.8 kJ/mol to match endothermicity of reaction. NO2X2(416)+HNO(65)=SX(430) 5.000e-02 0.000 63.045 STICK
1854. OX(10) + SX(440) ⇔ NO2X2(416) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.66
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -85.09
! Template reaction: Surface_Abstraction ! Flux pairs: OX(10), NO2X2(416); SX(440), NO2X2(416); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(10)+SX(440)=NO2X2(416)+NO2X2(416) 2.481353e+21 0.000 13.895
1855. NO_X(24) + NO3X3(423) ⇔ NO2X2(416) + NO2X2(416) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.7+15.7+16.3
SurfaceArrhenius(A=(7.06982e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.64
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -35.11
! Template reaction: Surface_Abstraction ! Flux pairs: NO_X(24), NO2X2(416); NO3X3(423), NO2X2(416); ! Estimated using template [Abstracting;Donating] for rate rule [N#*;*R-O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction NO_X(24)+NO3X3(423)=NO2X2(416)+NO2X2(416) 7.069825e+21 -0.017 14.114